2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile

C14H10ClN7O2 — CID 23493321

IUPAC2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1ncnc(Nc2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H10ClN7O2/c15-10-2-1-3-11(8-10)20-13-12(22(23)24)14(19-9-18-13)21(6-4-16)7-5-17/h1-3,8-9H,6-7H2,(H,18,19,20)
InChIKeyNVDUYPNSHPPWBH-UHFFFAOYSA-N
MW343.73 g/mol
LogP2.64
Rot. Bonds6

About 2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile

2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile (PubChem CID 23493321) has the molecular formula C14H10ClN7O2 and a molecular weight of 343.73 g/mol. Its IUPAC name is 2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
PubChem CID23493321
Molecular FormulaC14H10ClN7O2
Molecular Weight343.73 g/mol
Exact Mass343.06
IUPAC Name2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1ncnc(Nc2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H10ClN7O2/c15-10-2-1-3-11(8-10)20-13-12(22(23)24)14(19-9-18-13)21(6-4-16)7-5-17/h1-3,8-9H,6-7H2,(H,18,19,20)
InChIKeyNVDUYPNSHPPWBH-UHFFFAOYSA-N
XLogP2.64
TPSA131.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.73
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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

2-[cyanomethyl-[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23483512
2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile
CID 23493315
4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23488339
N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 23493359
2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23483951
3-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 23493552
4-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23493421
2-[cyanomethyl-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23493294
2-[cyanomethyl-[6-(2,5-dimethylanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23485659
4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532492
4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482003
6-N-(3-chlorophenyl)-4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532574

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile (CID 23493321) is 2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile is N#CCN(CC#N)c1ncnc(Nc2cccc(Cl)c2)c1[N+](=O)[O-].
What is the InChIKey of 2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The InChIKey is NVDUYPNSHPPWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN7O2/c15-10-2-1-3-11(8-10)20-13-12(22(23)24)14(19-9-18-13)21(6-4-16)7-5-17/h1-3,8-9H,6-7H2,(H,18,19,20).
What are the key properties of 2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile has a molecular weight of 343.73 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 23493321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).