tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-ethenylimino-1-oxohex-5-en-2-yl]carbamate

C18H26N6O5 — CID 145335930

IUPACtert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-ethenylimino-1-oxohex-5-en-2-yl]carbamate
SMILESC=C/N=C(\C=C)CC(NC(=O)OC(C)(C)C)C(=O)Nc1c(N)n(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H26N6O5/c1-7-10(20-8-2)9-11(21-17(28)29-18(3,4)5)14(25)22-12-13(19)24(6)16(27)23-15(12)26/h7-8,11H,1-2,9,19H2,3-6H3,(H,21,28)(H,22,25)(H,23,26,27)/b20-10+
InChIKeyNZWJZNLRQKNXJJ-KEBDBYFISA-N
MW406.44 g/mol
LogP0.65
Rot. Bonds7

About tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-ethenylimino-1-oxohex-5-en-2-yl]carbamate

tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-ethenylimino-1-oxohex-5-en-2-yl]carbamate (PubChem CID 145335930) has the molecular formula C18H26N6O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-ethenylimino-1-oxohex-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-ethenylimino-1-oxohex-5-en-2-yl]carbamate
PubChem CID145335930
Molecular FormulaC18H26N6O5
Molecular Weight406.44 g/mol
Exact Mass406.20
IUPAC Nametert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-ethenylimino-1-oxohex-5-en-2-yl]carbamate
SMILESC=C/N=C(\C=C)CC(NC(=O)OC(C)(C)C)C(=O)Nc1c(N)n(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H26N6O5/c1-7-10(20-8-2)9-11(21-17(28)29-18(3,4)5)14(25)22-12-13(19)24(6)16(27)23-15(12)26/h7-8,11H,1-2,9,19H2,3-6H3,(H,21,28)(H,22,25)(H,23,26,27)/b20-10+
InChIKeyNZWJZNLRQKNXJJ-KEBDBYFISA-N
XLogP0.65
TPSA160.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4Z)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-[(methylideneamino)methylidene]-1-oxohex-5-en-2-yl]carbamate
CID 145335957
tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate
CID 129250162
tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 129269674
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123823257
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 14779836
tert-butyl N-[(E,2S)-1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hex-4-en-2-yl]carbamate
CID 118347426
(3R)-4-(5-amino-2-methylanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 126510981
tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate
CID 162387350
prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11245189
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722
tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate
CID 162695922
4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 146381923

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-ethenylimino-1-oxohex-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-ethenylimino-1-oxohex-5-en-2-yl]carbamate (CID 145335930) is tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-ethenylimino-1-oxohex-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-ethenylimino-1-oxohex-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-ethenylimino-1-oxohex-5-en-2-yl]carbamate is C=C/N=C(\C=C)CC(NC(=O)OC(C)(C)C)C(=O)Nc1c(N)n(C)c(=O)[nH]c1=O.
What is the InChIKey of tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-ethenylimino-1-oxohex-5-en-2-yl]carbamate?
The InChIKey is NZWJZNLRQKNXJJ-KEBDBYFISA-N. The full InChI is InChI=1S/C18H26N6O5/c1-7-10(20-8-2)9-11(21-17(28)29-18(3,4)5)14(25)22-12-13(19)24(6)16(27)23-15(12)26/h7-8,11H,1-2,9,19H2,3-6H3,(H,21,28)(H,22,25)(H,23,26,27)/b20-10+.
What are the key properties of tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-ethenylimino-1-oxohex-5-en-2-yl]carbamate?
tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-ethenylimino-1-oxohex-5-en-2-yl]carbamate has a molecular weight of 406.44 g/mol, XLogP of 0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-ethenylimino-1-oxohex-5-en-2-yl]carbamate is sourced from PubChem (CID 145335930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).