4-(2H-chromen-6-ylamino)-2-[[2-(methylamino)cyclohexylidene]amino]pyrimidine-5-carboxamide

C21H24N6O2 — CID 163615587

IUPAC4-(2H-chromen-6-ylamino)-2-[[2-(methylamino)cyclohexylidene]amino]pyrimidine-5-carboxamide
SMILESCNC1CCCCC1=Nc1ncc(C(N)=O)c(Nc2ccc3c(c2)C=CCO3)n1
InChIInChI=1S/C21H24N6O2/c1-23-16-6-2-3-7-17(16)26-21-24-12-15(19(22)28)20(27-21)25-14-8-9-18-13(11-14)5-4-10-29-18/h4-5,8-9,11-12,16,23H,2-3,6-7,10H2,1H3,(H2,22,28)(H,24,25,27)
InChIKeyHJSJZMRFWFNFHV-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.96
Rot. Bonds5

About 4-(2H-chromen-6-ylamino)-2-[[2-(methylamino)cyclohexylidene]amino]pyrimidine-5-carboxamide

4-(2H-chromen-6-ylamino)-2-[[2-(methylamino)cyclohexylidene]amino]pyrimidine-5-carboxamide (PubChem CID 163615587) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-(2H-chromen-6-ylamino)-2-[[2-(methylamino)cyclohexylidene]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2H-chromen-6-ylamino)-2-[[2-(methylamino)cyclohexylidene]amino]pyrimidine-5-carboxamide
PubChem CID163615587
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name4-(2H-chromen-6-ylamino)-2-[[2-(methylamino)cyclohexylidene]amino]pyrimidine-5-carboxamide
SMILESCNC1CCCCC1=Nc1ncc(C(N)=O)c(Nc2ccc3c(c2)C=CCO3)n1
InChIInChI=1S/C21H24N6O2/c1-23-16-6-2-3-7-17(16)26-21-24-12-15(19(22)28)20(27-21)25-14-8-9-18-13(11-14)5-4-10-29-18/h4-5,8-9,11-12,16,23H,2-3,6-7,10H2,1H3,(H2,22,28)(H,24,25,27)
InChIKeyHJSJZMRFWFNFHV-UHFFFAOYSA-N
XLogP2.96
TPSA114.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-aminocyclohexylidene]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide
CID 147176443
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(oxan-4-yl)anilino]pyrimidine-5-carboxamide
CID 57471966
2-[(2-aminocyclohexyl)amino]-4-(dibenzofuran-3-ylamino)pyrimidine-5-carboxamide;methane
CID 143890446
4-anilino-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide
CID 154949482
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(1,3-benzodioxol-5-yl)anilino]pyrimidine-5-carboxamide
CID 57472051
4-(3-aminoanilino)-2-[(2-aminocyclohexyl)amino]pyrimidine-5-carboxamide
CID 123987334
4-anilino-2-[(2-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 123646313
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(oxan-4-yl)anilino]pyrimidine-5-carboxamide
CID 57471964
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide
CID 59199700
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide
CID 57472000
2-[[(1R,2S,3S)-2-amino-3-methylcyclohexyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide
CID 59199787
4-(3-methylanilino)-2-[[(3S)-4-methyliminooxan-3-yl]amino]pyrimidine-5-carboxamide
CID 143890464

Frequently Asked Questions

What is the IUPAC name of 4-(2H-chromen-6-ylamino)-2-[[2-(methylamino)cyclohexylidene]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2H-chromen-6-ylamino)-2-[[2-(methylamino)cyclohexylidene]amino]pyrimidine-5-carboxamide (CID 163615587) is 4-(2H-chromen-6-ylamino)-2-[[2-(methylamino)cyclohexylidene]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2H-chromen-6-ylamino)-2-[[2-(methylamino)cyclohexylidene]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2H-chromen-6-ylamino)-2-[[2-(methylamino)cyclohexylidene]amino]pyrimidine-5-carboxamide is CNC1CCCCC1=Nc1ncc(C(N)=O)c(Nc2ccc3c(c2)C=CCO3)n1.
What is the InChIKey of 4-(2H-chromen-6-ylamino)-2-[[2-(methylamino)cyclohexylidene]amino]pyrimidine-5-carboxamide?
The InChIKey is HJSJZMRFWFNFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-23-16-6-2-3-7-17(16)26-21-24-12-15(19(22)28)20(27-21)25-14-8-9-18-13(11-14)5-4-10-29-18/h4-5,8-9,11-12,16,23H,2-3,6-7,10H2,1H3,(H2,22,28)(H,24,25,27).
What are the key properties of 4-(2H-chromen-6-ylamino)-2-[[2-(methylamino)cyclohexylidene]amino]pyrimidine-5-carboxamide?
4-(2H-chromen-6-ylamino)-2-[[2-(methylamino)cyclohexylidene]amino]pyrimidine-5-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-chromen-6-ylamino)-2-[[2-(methylamino)cyclohexylidene]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 163615587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).