3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile

C20H17ClN6O2 — CID 21080966

IUPAC3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile
SMILESN#CCCN(Cc1ccccc1)c1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C20H17ClN6O2/c21-16-7-9-17(10-8-16)24-20-23-13-18(27(28)29)19(25-20)26(12-4-11-22)14-15-5-2-1-3-6-15/h1-3,5-10,13H,4,12,14H2,(H,23,24,25)
InChIKeyALEOWJXMWCTLMA-UHFFFAOYSA-N
MW408.85 g/mol
LogP4.70
Rot. Bonds8

About 3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile

3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile (PubChem CID 21080966) has the molecular formula C20H17ClN6O2 and a molecular weight of 408.85 g/mol. Its IUPAC name is 3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile
PubChem CID21080966
Molecular FormulaC20H17ClN6O2
Molecular Weight408.85 g/mol
Exact Mass408.11
IUPAC Name3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile
SMILESN#CCCN(Cc1ccccc1)c1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C20H17ClN6O2/c21-16-7-9-17(10-8-16)24-20-23-13-18(27(28)29)19(25-20)26(12-4-11-22)14-15-5-2-1-3-6-15/h1-3,5-10,13H,4,12,14H2,(H,23,24,25)
InChIKeyALEOWJXMWCTLMA-UHFFFAOYSA-N
XLogP4.70
TPSA107.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 54.70
H-Bond Donors ≤ 51
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

2-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-phenylethanol
CID 21080968
2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 21080977
3-[benzyl-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propanenitrile
CID 21080611
4-N-(1H-benzimidazol-2-yl)-2-N-(4-chlorophenyl)-4-N-ethyl-5-nitropyrimidine-2,4-diamine
CID 21080749
N'-benzyl-N'-(5-chloro-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106511810
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
CID 21077545
4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 102172418
4-[[4-[2-hydroxyethyl(methyl)amino]-5-nitropyrimidin-2-yl]amino]-N-phenylbenzamide
CID 21081000
4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21077540
7-chloro-6-nitro-N-(4-phenylmethoxyphenyl)quinazolin-2-amine
CID 156788527
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide
CID 67210652
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210574

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile?
The IUPAC name of 3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile (CID 21080966) is 3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile.
What is the SMILES notation for 3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile?
The canonical SMILES for 3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile is N#CCCN(Cc1ccccc1)c1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of 3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile?
The InChIKey is ALEOWJXMWCTLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2/c21-16-7-9-17(10-8-16)24-20-23-13-18(27(28)29)19(25-20)26(12-4-11-22)14-15-5-2-1-3-6-15/h1-3,5-10,13H,4,12,14H2,(H,23,24,25).
What are the key properties of 3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile?
3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile has a molecular weight of 408.85 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile is sourced from PubChem (CID 21080966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).