5-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]-methylamino]-1,3-dihydroisoindole-2-carboxamide

C20H18ClN7O3 — CID 67210252

IUPAC5-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]-methylamino]-1,3-dihydroisoindole-2-carboxamide
SMILESCN(c1ccc2c(c1)CN(C(N)=O)C2)c1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C20H18ClN7O3/c1-26(16-7-2-12-10-27(19(22)29)11-13(12)8-16)18-17(28(30)31)9-23-20(25-18)24-15-5-3-14(21)4-6-15/h2-9H,10-11H2,1H3,(H2,22,29)(H,23,24,25)
InChIKeyWFHKZMRKADQBPF-UHFFFAOYSA-N
MW439.86 g/mol
LogP3.94
Rot. Bonds5

About 5-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]-methylamino]-1,3-dihydroisoindole-2-carboxamide

5-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]-methylamino]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 67210252) has the molecular formula C20H18ClN7O3 and a molecular weight of 439.86 g/mol. Its IUPAC name is 5-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]-methylamino]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound Name5-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]-methylamino]-1,3-dihydroisoindole-2-carboxamide
PubChem CID67210252
Molecular FormulaC20H18ClN7O3
Molecular Weight439.86 g/mol
Exact Mass439.12
IUPAC Name5-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]-methylamino]-1,3-dihydroisoindole-2-carboxamide
SMILESCN(c1ccc2c(c1)CN(C(N)=O)C2)c1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C20H18ClN7O3/c1-26(16-7-2-12-10-27(19(22)29)11-13(12)8-16)18-17(28(30)31)9-23-20(25-18)24-15-5-3-14(21)4-6-15/h2-9H,10-11H2,1H3,(H2,22,29)(H,23,24,25)
InChIKeyWFHKZMRKADQBPF-UHFFFAOYSA-N
XLogP3.94
TPSA130.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 53.94
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

2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 21080977
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid
CID 68581957
2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine
CID 21080822
ethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate
CID 21080899
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
CID 21077545
2-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-phenylethanol
CID 21080968
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210574
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide
CID 67210652
4-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-chlorophenyl)-5-nitropyrimidin-2-amine
CID 21080911
4-N-(1H-benzimidazol-2-yl)-2-N-(4-chlorophenyl)-4-N-ethyl-5-nitropyrimidine-2,4-diamine
CID 21080749
4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21077540
3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 21080966

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]-methylamino]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of 5-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]-methylamino]-1,3-dihydroisoindole-2-carboxamide (CID 67210252) is 5-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]-methylamino]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for 5-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]-methylamino]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for 5-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]-methylamino]-1,3-dihydroisoindole-2-carboxamide is CN(c1ccc2c(c1)CN(C(N)=O)C2)c1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of 5-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]-methylamino]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is WFHKZMRKADQBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O3/c1-26(16-7-2-12-10-27(19(22)29)11-13(12)8-16)18-17(28(30)31)9-23-20(25-18)24-15-5-3-14(21)4-6-15/h2-9H,10-11H2,1H3,(H2,22,29)(H,23,24,25).
What are the key properties of 5-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]-methylamino]-1,3-dihydroisoindole-2-carboxamide?
5-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]-methylamino]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 439.86 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]-methylamino]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 67210252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).