6-chloro-N-(furan-2-ylmethyl)-5-nitro-2-propan-2-ylpyrimidin-4-amine

C12H13ClN4O3 — CID 82458984

IUPAC6-chloro-N-(furan-2-ylmethyl)-5-nitro-2-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1nc(Cl)c([N+](=O)[O-])c(NCc2ccco2)n1
InChIInChI=1S/C12H13ClN4O3/c1-7(2)11-15-10(13)9(17(18)19)12(16-11)14-6-8-4-3-5-20-8/h3-5,7H,6H2,1-2H3,(H,14,15,16)
InChIKeyNBFSPSMSLOPRIZ-UHFFFAOYSA-N
MW296.71 g/mol
LogP3.37
Rot. Bonds5

About 6-chloro-N-(furan-2-ylmethyl)-5-nitro-2-propan-2-ylpyrimidin-4-amine

6-chloro-N-(furan-2-ylmethyl)-5-nitro-2-propan-2-ylpyrimidin-4-amine (PubChem CID 82458984) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is 6-chloro-N-(furan-2-ylmethyl)-5-nitro-2-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(furan-2-ylmethyl)-5-nitro-2-propan-2-ylpyrimidin-4-amine
PubChem CID82458984
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Name6-chloro-N-(furan-2-ylmethyl)-5-nitro-2-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1nc(Cl)c([N+](=O)[O-])c(NCc2ccco2)n1
InChIInChI=1S/C12H13ClN4O3/c1-7(2)11-15-10(13)9(17(18)19)12(16-11)14-6-8-4-3-5-20-8/h3-5,7H,6H2,1-2H3,(H,14,15,16)
InChIKeyNBFSPSMSLOPRIZ-UHFFFAOYSA-N
XLogP3.37
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
CID 21400867
2-N-butan-2-yl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3268515
6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 22528665
4-bromo-N-(furan-2-ylmethyl)-3-nitropyridin-2-amine
CID 24903357
6-ethoxy-4-N-(furan-2-ylmethyl)-2-propan-2-ylpyrimidine-4,5-diamine
CID 82455871
6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine
CID 62100387
4-N-(furan-2-ylmethyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494617
3-[[4-amino-6-(furan-2-ylmethylamino)-5-nitropyrimidin-2-yl]amino]propylazanium
CID 7461097
6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80979448
6-N-(furan-2-ylmethyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22528636
6-N-(furan-2-ylmethyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526926
4-N-(3,4-dimethylphenyl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 23484847

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(furan-2-ylmethyl)-5-nitro-2-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(furan-2-ylmethyl)-5-nitro-2-propan-2-ylpyrimidin-4-amine (CID 82458984) is 6-chloro-N-(furan-2-ylmethyl)-5-nitro-2-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(furan-2-ylmethyl)-5-nitro-2-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(furan-2-ylmethyl)-5-nitro-2-propan-2-ylpyrimidin-4-amine is CC(C)c1nc(Cl)c([N+](=O)[O-])c(NCc2ccco2)n1.
What is the InChIKey of 6-chloro-N-(furan-2-ylmethyl)-5-nitro-2-propan-2-ylpyrimidin-4-amine?
The InChIKey is NBFSPSMSLOPRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c1-7(2)11-15-10(13)9(17(18)19)12(16-11)14-6-8-4-3-5-20-8/h3-5,7H,6H2,1-2H3,(H,14,15,16).
What are the key properties of 6-chloro-N-(furan-2-ylmethyl)-5-nitro-2-propan-2-ylpyrimidin-4-amine?
6-chloro-N-(furan-2-ylmethyl)-5-nitro-2-propan-2-ylpyrimidin-4-amine has a molecular weight of 296.71 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(furan-2-ylmethyl)-5-nitro-2-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 82458984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).