2-[(1-aminocyclohexyl)methylamino]-4-[2-methyl-5-(phenylcarbamoyl)anilino]-6-oxo-1H-pyrimidine-5-carboxamide

C26H31N7O3 — CID 158125420

IUPAC2-[(1-aminocyclohexyl)methylamino]-4-[2-methyl-5-(phenylcarbamoyl)anilino]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(C(=O)Nc2ccccc2)cc1Nc1nc(NCC2(N)CCCCC2)[nH]c(=O)c1C(N)=O
InChIInChI=1S/C26H31N7O3/c1-16-10-11-17(23(35)30-18-8-4-2-5-9-18)14-19(16)31-22-20(21(27)34)24(36)33-25(32-22)29-15-26(28)12-6-3-7-13-26/h2,4-5,8-11,14H,3,6-7,12-13,15,28H2,1H3,(H2,27,34)(H,30,35)(H3,29,31,32,33,36)
InChIKeyFSCLUEXFYNRRNR-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.25
Rot. Bonds8

About 2-[(1-aminocyclohexyl)methylamino]-4-[2-methyl-5-(phenylcarbamoyl)anilino]-6-oxo-1H-pyrimidine-5-carboxamide

2-[(1-aminocyclohexyl)methylamino]-4-[2-methyl-5-(phenylcarbamoyl)anilino]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 158125420) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[(1-aminocyclohexyl)methylamino]-4-[2-methyl-5-(phenylcarbamoyl)anilino]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-aminocyclohexyl)methylamino]-4-[2-methyl-5-(phenylcarbamoyl)anilino]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID158125420
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name2-[(1-aminocyclohexyl)methylamino]-4-[2-methyl-5-(phenylcarbamoyl)anilino]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(C(=O)Nc2ccccc2)cc1Nc1nc(NCC2(N)CCCCC2)[nH]c(=O)c1C(N)=O
InChIInChI=1S/C26H31N7O3/c1-16-10-11-17(23(35)30-18-8-4-2-5-9-18)14-19(16)31-22-20(21(27)34)24(36)33-25(32-22)29-15-26(28)12-6-3-7-13-26/h2,4-5,8-11,14H,3,6-7,12-13,15,28H2,1H3,(H2,27,34)(H,30,35)(H3,29,31,32,33,36)
InChIKeyFSCLUEXFYNRRNR-UHFFFAOYSA-N
XLogP3.25
TPSA168.02 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 53.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-(2-methyl-5-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide
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CID 57399617
4-methyl-3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]-N-phenylbenzamide
CID 78887484
3-[[2-(N-ethylanilino)-2-oxoethyl]amino]-4-methyl-N-phenylbenzamide
CID 60537383
4-methyl-N-phenyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide
CID 155548916
4-methyl-3-(phenylcarbamoylamino)benzamide
CID 110472244
N-(4-carbamoylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 8885356
3-[(3-aminocyclohexanecarbonyl)amino]-4-methyl-N-phenylbenzamide
CID 119712024
4-methyl-3-(2-methylpropanoylamino)-N-phenylbenzamide
CID 86977710
3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4-methyl-N-phenylbenzamide
CID 52703646
4-methyl-4-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoylamino]pentanoic acid
CID 122076052
2,6-dimethoxy-N-[2-methyl-5-(phenylcarbamoyl)phenyl]benzamide
CID 154838760

Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminocyclohexyl)methylamino]-4-[2-methyl-5-(phenylcarbamoyl)anilino]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-aminocyclohexyl)methylamino]-4-[2-methyl-5-(phenylcarbamoyl)anilino]-6-oxo-1H-pyrimidine-5-carboxamide (CID 158125420) is 2-[(1-aminocyclohexyl)methylamino]-4-[2-methyl-5-(phenylcarbamoyl)anilino]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-aminocyclohexyl)methylamino]-4-[2-methyl-5-(phenylcarbamoyl)anilino]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-aminocyclohexyl)methylamino]-4-[2-methyl-5-(phenylcarbamoyl)anilino]-6-oxo-1H-pyrimidine-5-carboxamide is Cc1ccc(C(=O)Nc2ccccc2)cc1Nc1nc(NCC2(N)CCCCC2)[nH]c(=O)c1C(N)=O.
What is the InChIKey of 2-[(1-aminocyclohexyl)methylamino]-4-[2-methyl-5-(phenylcarbamoyl)anilino]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is FSCLUEXFYNRRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-16-10-11-17(23(35)30-18-8-4-2-5-9-18)14-19(16)31-22-20(21(27)34)24(36)33-25(32-22)29-15-26(28)12-6-3-7-13-26/h2,4-5,8-11,14H,3,6-7,12-13,15,28H2,1H3,(H2,27,34)(H,30,35)(H3,29,31,32,33,36).
What are the key properties of 2-[(1-aminocyclohexyl)methylamino]-4-[2-methyl-5-(phenylcarbamoyl)anilino]-6-oxo-1H-pyrimidine-5-carboxamide?
2-[(1-aminocyclohexyl)methylamino]-4-[2-methyl-5-(phenylcarbamoyl)anilino]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 3.25, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminocyclohexyl)methylamino]-4-[2-methyl-5-(phenylcarbamoyl)anilino]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 158125420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).