4-N-(3-chlorophenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine

C13H13ClN6O2 — CID 3773800

IUPAC4-N-(3-chlorophenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine
SMILESC=CCNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C13H13ClN6O2/c1-2-6-16-13-18-11(15)10(20(21)22)12(19-13)17-9-5-3-4-8(14)7-9/h2-5,7H,1,6H2,(H4,15,16,17,18,19)
InChIKeySTFVWBFLPBXHDD-UHFFFAOYSA-N
MW320.74 g/mol
LogP2.96
Rot. Bonds6

About 4-N-(3-chlorophenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine

4-N-(3-chlorophenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine (PubChem CID 3773800) has the molecular formula C13H13ClN6O2 and a molecular weight of 320.74 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine
PubChem CID3773800
Molecular FormulaC13H13ClN6O2
Molecular Weight320.74 g/mol
Exact Mass320.08
IUPAC Name4-N-(3-chlorophenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine
SMILESC=CCNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C13H13ClN6O2/c1-2-6-16-13-18-11(15)10(20(21)22)12(19-13)17-9-5-3-4-8(14)7-9/h2-5,7H,1,6H2,(H4,15,16,17,18,19)
InChIKeySTFVWBFLPBXHDD-UHFFFAOYSA-N
XLogP2.96
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N4-(3-chlorophenyl)-N2-methyl-5-nitropyrimidine-2,4,6-triamine
CID 3392161
(5-Chloro-pyridin-2-yl)-(3,5-dinitro-pyridin-2-yl)-amine
CID 3097917
6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 3422288
[4-Amino-5-nitro-6-(phenylamino)pyrimidin-2-yl]methylphenylamine
CID 3432411
4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3437523
2-N-methyl-5-nitro-2-N-phenyl-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 3778883
N~4~-(2-fluorophenyl)-N~2~-methyl-5-nitro-N~2~-phenylpyrimidine-2,4,6-triamine
CID 3831815
2-[[6-Amino-2-(3-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 4660436
N2-(2-chlorobenzyl)-N4-(7-aminoheptyl)-5-nitropyrimidine-2,4-diamine
CID 10000619
N2-(2-chlorobenzyl)-N4-(5-aminopentyl)-5-nitropyrimidine-2,4-diamine
CID 44440527
4-N-(3-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine
CID 67304928
4-Pyrimidinamine, 6-chloro-5-nitro-N-(phenylmethyl)-
CID 3041576

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(3-chlorophenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine (CID 3773800) is 4-N-(3-chlorophenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine is C=CCNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(Cl)c2)n1.
What is the InChIKey of 4-N-(3-chlorophenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine?
The InChIKey is STFVWBFLPBXHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6O2/c1-2-6-16-13-18-11(15)10(20(21)22)12(19-13)17-9-5-3-4-8(14)7-9/h2-5,7H,1,6H2,(H4,15,16,17,18,19).
What are the key properties of 4-N-(3-chlorophenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine?
4-N-(3-chlorophenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine has a molecular weight of 320.74 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chlorophenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 3773800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).