3-bromoprop-1-ene;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]carbamate;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-prop-2-enoxyphenyl)methyl]carbamate;methane;potassiopotassium

C47H65BrK4N12O12 — CID 158587157

IUPAC3-bromoprop-1-ene;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]carbamate;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-prop-2-enoxyphenyl)methyl]carbamate;methane;potassiopotassium
SMILESC.C=CCBr.C=CCCC(CO)Nc1nc(N)c([N+](=O)[O-])c(N(Cc2cccc(O)c2)C(=O)OCC)n1.C=CCCC(CO)Nc1nc(N)c([N+](=O)[O-])c(N(Cc2cccc(OCC=C)c2)C(=O)OCC)n1.[K][K].[K][K]
InChIInChI=1S/C23H30N6O6.C20H26N6O6.C3H5Br.CH4.4K/c1-4-7-10-17(15-30)25-22-26-20(24)19(29(32)33)21(27-22)28(23(31)34-6-3)14-16-9-8-11-18(13-16)35-12-5-2;1-3-5-8-14(12-27)22-19-23-17(21)16(26(30)31)18(24-19)25(20(29)32-4-2)11-13-7-6-9-15(28)10-13;1-2-3-4;;;;;/h4-5,8-9,11,13,17,30H,1-2,6-7,10,12,14-15H2,3H3,(H3,24,25,26,27);3,6-7,9-10,14,27-28H,1,4-5,8,11-12H2,2H3,(H3,21,22,23,24);2H,1,3H2;1H4;;;;
InChIKeyHTYWGMPPBAEZPU-UHFFFAOYSA-N
MW1226.40 g/mol
LogP6.69
Rot. Bonds26

About 3-bromoprop-1-ene;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]carbamate;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-prop-2-enoxyphenyl)methyl]carbamate;methane;potassiopotassium

3-bromoprop-1-ene;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]carbamate;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-prop-2-enoxyphenyl)methyl]carbamate;methane;potassiopotassium (PubChem CID 158587157) has the molecular formula C47H65BrK4N12O12 and a molecular weight of 1226.40 g/mol. Its IUPAC name is 3-bromoprop-1-ene;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]carbamate;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-prop-2-enoxyphenyl)methyl]carbamate;methane;potassiopotassium.

Molecular Properties

Compound Name3-bromoprop-1-ene;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]carbamate;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-prop-2-enoxyphenyl)methyl]carbamate;methane;potassiopotassium
PubChem CID158587157
Molecular FormulaC47H65BrK4N12O12
Molecular Weight1226.40 g/mol
Exact Mass1224.26
IUPAC Name3-bromoprop-1-ene;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]carbamate;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-prop-2-enoxyphenyl)methyl]carbamate;methane;potassiopotassium
SMILESC.C=CCBr.C=CCCC(CO)Nc1nc(N)c([N+](=O)[O-])c(N(Cc2cccc(O)c2)C(=O)OCC)n1.C=CCCC(CO)Nc1nc(N)c([N+](=O)[O-])c(N(Cc2cccc(OCC=C)c2)C(=O)OCC)n1.[K][K].[K][K]
InChIInChI=1S/C23H30N6O6.C20H26N6O6.C3H5Br.CH4.4K/c1-4-7-10-17(15-30)25-22-26-20(24)19(29(32)33)21(27-22)28(23(31)34-6-3)14-16-9-8-11-18(13-16)35-12-5-2;1-3-5-8-14(12-27)22-19-23-17(21)16(26(30)31)18(24-19)25(20(29)32-4-2)11-13-7-6-9-15(28)10-13;1-2-3-4;;;;;/h4-5,8-9,11,13,17,30H,1-2,6-7,10,12,14-15H2,3H3,(H3,24,25,26,27);3,6-7,9-10,14,27-28H,1,4-5,8,11-12H2,2H3,(H3,21,22,23,24);2H,1,3H2;1H4;;;;
InChIKeyHTYWGMPPBAEZPU-UHFFFAOYSA-N
XLogP6.69
TPSA342.94 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001226.40
LogP ≤ 56.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-bromoprop-1-ene;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]carbamate;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-prop-2-enoxyphenyl)methyl]carbamate;methane;potassiopotassium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-ene;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]carbamate;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-prop-2-enoxyphenyl)methyl]carbamate;methane;potassiopotassium?
The IUPAC name of 3-bromoprop-1-ene;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]carbamate;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-prop-2-enoxyphenyl)methyl]carbamate;methane;potassiopotassium (CID 158587157) is 3-bromoprop-1-ene;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]carbamate;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-prop-2-enoxyphenyl)methyl]carbamate;methane;potassiopotassium.
What is the SMILES notation for 3-bromoprop-1-ene;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]carbamate;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-prop-2-enoxyphenyl)methyl]carbamate;methane;potassiopotassium?
The canonical SMILES for 3-bromoprop-1-ene;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]carbamate;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-prop-2-enoxyphenyl)methyl]carbamate;methane;potassiopotassium is C.C=CCBr.C=CCCC(CO)Nc1nc(N)c([N+](=O)[O-])c(N(Cc2cccc(O)c2)C(=O)OCC)n1.C=CCCC(CO)Nc1nc(N)c([N+](=O)[O-])c(N(Cc2cccc(OCC=C)c2)C(=O)OCC)n1.[K][K].[K][K].
What is the InChIKey of 3-bromoprop-1-ene;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]carbamate;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-prop-2-enoxyphenyl)methyl]carbamate;methane;potassiopotassium?
The InChIKey is HTYWGMPPBAEZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O6.C20H26N6O6.C3H5Br.CH4.4K/c1-4-7-10-17(15-30)25-22-26-20(24)19(29(32)33)21(27-22)28(23(31)34-6-3)14-16-9-8-11-18(13-16)35-12-5-2;1-3-5-8-14(12-27)22-19-23-17(21)16(26(30)31)18(24-19)25(20(29)32-4-2)11-13-7-6-9-15(28)10-13;1-2-3-4;;;;;/h4-5,8-9,11,13,17,30H,1-2,6-7,10,12,14-15H2,3H3,(H3,24,25,26,27);3,6-7,9-10,14,27-28H,1,4-5,8,11-12H2,2H3,(H3,21,22,23,24);2H,1,3H2;1H4;;;;.
What are the key properties of 3-bromoprop-1-ene;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]carbamate;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-prop-2-enoxyphenyl)methyl]carbamate;methane;potassiopotassium?
3-bromoprop-1-ene;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]carbamate;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-prop-2-enoxyphenyl)methyl]carbamate;methane;potassiopotassium has a molecular weight of 1226.40 g/mol, XLogP of 6.69, 26 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-ene;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]carbamate;ethyl N-[6-amino-2-(1-hydroxyhex-5-en-2-ylamino)-5-nitropyrimidin-4-yl]-N-[(3-prop-2-enoxyphenyl)methyl]carbamate;methane;potassiopotassium is sourced from PubChem (CID 158587157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).