2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine

C13H16N6O2 — CID 133346872

IUPAC2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine
SMILESCC(CNc1ncc([N+](=O)[O-])c(N)n1)Nc1ccccc1
InChIInChI=1S/C13H16N6O2/c1-9(17-10-5-3-2-4-6-10)7-15-13-16-8-11(19(20)21)12(14)18-13/h2-6,8-9,17H,7H2,1H3,(H3,14,15,16,18)
InChIKeyKZMJDQNOPHTUJH-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.88
Rot. Bonds6

About 2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine

2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 133346872) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine
PubChem CID133346872
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine
SMILESCC(CNc1ncc([N+](=O)[O-])c(N)n1)Nc1ccccc1
InChIInChI=1S/C13H16N6O2/c1-9(17-10-5-3-2-4-6-10)7-15-13-16-8-11(19(20)21)12(14)18-13/h2-6,8-9,17H,7H2,1H3,(H3,14,15,16,18)
InChIKeyKZMJDQNOPHTUJH-UHFFFAOYSA-N
XLogP1.88
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.88
H-Bond Donors ≤ 53
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

5-nitro-2-N-[(1-phenylcyclopentyl)methyl]pyrimidine-2,4-diamine
CID 60501528
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol
CID 95346615
2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 86806521
5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 47158286
5-nitro-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 56762955
1-[1-[(4-amino-5-nitropyrimidin-2-yl)amino]propan-2-yl]piperidin-2-one
CID 91651741
2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133292911
(2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol
CID 97248819
2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 52992955
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol
CID 95342169
2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine
CID 133305075

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine (CID 133346872) is 2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine is CC(CNc1ncc([N+](=O)[O-])c(N)n1)Nc1ccccc1.
What is the InChIKey of 2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is KZMJDQNOPHTUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-9(17-10-5-3-2-4-6-10)7-15-13-16-8-11(19(20)21)12(14)18-13/h2-6,8-9,17H,7H2,1H3,(H3,14,15,16,18).
What are the key properties of 2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine?
2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 288.31 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 133346872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).