2-[[(2S)-2-aminocyclohexylidene]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide

C21H22N6O — CID 147176443

IUPAC2-[[(2S)-2-aminocyclohexylidene]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N=C2CCCC[C@@H]2N)nc1Nc1ccc2ccccc2c1
InChIInChI=1S/C21H22N6O/c22-17-7-3-4-8-18(17)26-21-24-12-16(19(23)28)20(27-21)25-15-10-9-13-5-1-2-6-14(13)11-15/h1-2,5-6,9-12,17H,3-4,7-8,22H2,(H2,23,28)(H,24,25,27)/t17-/m0/s1
InChIKeyBYSVWYNBCNFRAA-KRWDZBQOSA-N
MW374.45 g/mol
LogP3.45
Rot. Bonds4

About 2-[[(2S)-2-aminocyclohexylidene]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide

2-[[(2S)-2-aminocyclohexylidene]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide (PubChem CID 147176443) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-[[(2S)-2-aminocyclohexylidene]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-aminocyclohexylidene]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide
PubChem CID147176443
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name2-[[(2S)-2-aminocyclohexylidene]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N=C2CCCC[C@@H]2N)nc1Nc1ccc2ccccc2c1
InChIInChI=1S/C21H22N6O/c22-17-7-3-4-8-18(17)26-21-24-12-16(19(23)28)20(27-21)25-15-10-9-13-5-1-2-6-14(13)11-15/h1-2,5-6,9-12,17H,3-4,7-8,22H2,(H2,23,28)(H,24,25,27)/t17-/m0/s1
InChIKeyBYSVWYNBCNFRAA-KRWDZBQOSA-N
XLogP3.45
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[(2S)-2-aminocyclohexylidene]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2H-chromen-6-ylamino)-2-[[2-(methylamino)cyclohexylidene]amino]pyrimidine-5-carboxamide
CID 163615587
6-[(2-aminocyclohexylidene)amino]-5-fluoro-2-[[8-(methylamino)quinolin-6-yl]amino]pyridine-3-carboxamide
CID 154030044
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide
CID 57472000
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(isoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 71577948
4-(3-aminoanilino)-2-[(2-aminocyclohexyl)amino]pyrimidine-5-carboxamide
CID 123987334
6-[[(2S)-2-aminocyclohexylidene]amino]-5-fluoro-2-[(1-methyl-3-propylindazol-5-yl)amino]pyridine-3-carboxamide
CID 163763806
2-(naphthalen-2-ylamino)benzamide
CID 70089831
4-anilino-2-[(2-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 123646313
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-cyanoquinolin-6-yl)amino]pyrimidine-5-carboxamide
CID 57471946
2-methyl-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 67477026
2-[(4-aminocyclohexyl)amino]-4-anilinopyrimidine-5-carboxamide
CID 66576399
6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-2-(quinolin-3-ylamino)pyridine-3-carboxamide
CID 56599952

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminocyclohexylidene]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2S)-2-aminocyclohexylidene]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide (CID 147176443) is 2-[[(2S)-2-aminocyclohexylidene]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2S)-2-aminocyclohexylidene]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2S)-2-aminocyclohexylidene]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide is NC(=O)c1cnc(N=C2CCCC[C@@H]2N)nc1Nc1ccc2ccccc2c1.
What is the InChIKey of 2-[[(2S)-2-aminocyclohexylidene]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide?
The InChIKey is BYSVWYNBCNFRAA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N6O/c22-17-7-3-4-8-18(17)26-21-24-12-16(19(23)28)20(27-21)25-15-10-9-13-5-1-2-6-14(13)11-15/h1-2,5-6,9-12,17H,3-4,7-8,22H2,(H2,23,28)(H,24,25,27)/t17-/m0/s1.
What are the key properties of 2-[[(2S)-2-aminocyclohexylidene]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide?
2-[[(2S)-2-aminocyclohexylidene]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide has a molecular weight of 374.45 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-aminocyclohexylidene]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 147176443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).