6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine

C16H14ClN5O3 — CID 22528665

IUPAC6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2ccc(Cl)cc2)ncnc1NCc1ccco1
InChIInChI=1S/C16H14ClN5O3/c17-12-5-3-11(4-6-12)8-18-15-14(22(23)24)16(21-10-20-15)19-9-13-2-1-7-25-13/h1-7,10H,8-9H2,(H2,18,19,20,21)
InChIKeyABVJDTVZGVUXPD-UHFFFAOYSA-N
MW359.77 g/mol
LogP3.86
Rot. Bonds7

About 6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine

6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22528665) has the molecular formula C16H14ClN5O3 and a molecular weight of 359.77 g/mol. Its IUPAC name is 6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22528665
Molecular FormulaC16H14ClN5O3
Molecular Weight359.77 g/mol
Exact Mass359.08
IUPAC Name6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2ccc(Cl)cc2)ncnc1NCc1ccco1
InChIInChI=1S/C16H14ClN5O3/c17-12-5-3-11(4-6-12)8-18-15-14(22(23)24)16(21-10-20-15)19-9-13-2-1-7-25-13/h1-7,10H,8-9H2,(H2,18,19,20,21)
InChIKeyABVJDTVZGVUXPD-UHFFFAOYSA-N
XLogP3.86
TPSA106.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-N-(furan-2-ylmethyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494617
4-N-[(4-chlorophenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22534610
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
N-(furan-2-ylmethyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23489184
N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22528666
4-N-(3,4-dimethylphenyl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 23484847
4-bromo-N-(furan-2-ylmethyl)-3-nitropyridin-2-amine
CID 24903357
6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532740
6-N-[(4-chlorophenyl)methyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488753
4-N-[(4-chlorophenyl)methyl]-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22534952
N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22534911

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine (CID 22528665) is 6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCc2ccc(Cl)cc2)ncnc1NCc1ccco1.
What is the InChIKey of 6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is ABVJDTVZGVUXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3/c17-12-5-3-11(4-6-12)8-18-15-14(22(23)24)16(21-10-20-15)19-9-13-2-1-7-25-13/h1-7,10H,8-9H2,(H2,18,19,20,21).
What are the key properties of 6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine?
6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 359.77 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22528665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).