N-cyclohexyl-4-(1,1-difluoroethyl)-2-(3,4-dihydroxyanilino)pyrimidine-5-carboxamide

C19H22F2N4O3 — CID 162552368

IUPACN-cyclohexyl-4-(1,1-difluoroethyl)-2-(3,4-dihydroxyanilino)pyrimidine-5-carboxamide
SMILESCC(F)(F)c1nc(Nc2ccc(O)c(O)c2)ncc1C(=O)NC1CCCCC1
InChIInChI=1S/C19H22F2N4O3/c1-19(20,21)16-13(17(28)23-11-5-3-2-4-6-11)10-22-18(25-16)24-12-7-8-14(26)15(27)9-12/h7-11,26-27H,2-6H2,1H3,(H,23,28)(H,22,24,25)
InChIKeyUUPAURIWNVXCFP-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.81
Rot. Bonds5

About N-cyclohexyl-4-(1,1-difluoroethyl)-2-(3,4-dihydroxyanilino)pyrimidine-5-carboxamide

N-cyclohexyl-4-(1,1-difluoroethyl)-2-(3,4-dihydroxyanilino)pyrimidine-5-carboxamide (PubChem CID 162552368) has the molecular formula C19H22F2N4O3 and a molecular weight of 392.41 g/mol. Its IUPAC name is N-cyclohexyl-4-(1,1-difluoroethyl)-2-(3,4-dihydroxyanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(1,1-difluoroethyl)-2-(3,4-dihydroxyanilino)pyrimidine-5-carboxamide
PubChem CID162552368
Molecular FormulaC19H22F2N4O3
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC NameN-cyclohexyl-4-(1,1-difluoroethyl)-2-(3,4-dihydroxyanilino)pyrimidine-5-carboxamide
SMILESCC(F)(F)c1nc(Nc2ccc(O)c(O)c2)ncc1C(=O)NC1CCCCC1
InChIInChI=1S/C19H22F2N4O3/c1-19(20,21)16-13(17(28)23-11-5-3-2-4-6-11)10-22-18(25-16)24-12-7-8-14(26)15(27)9-12/h7-11,26-27H,2-6H2,1H3,(H,23,28)(H,22,24,25)
InChIKeyUUPAURIWNVXCFP-UHFFFAOYSA-N
XLogP3.81
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-cyclohexyl-2-(1,1-difluoroethyl)pyridine-3-carboxamide
CID 167055905
N-(2-cyclopentylethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 69040190
N-cycloheptyl-2-(3,4-dimethylanilino)pyrimidine-5-carboxamide
CID 109263097
N-cycloheptyl-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109263138
N-cyclopropyl-4-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 138554162
N-cyclopentyl-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide
CID 109249710
N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10251496
4-[(2-tert-butylpyrimidin-4-yl)amino]-N-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide
CID 138553671
4-[(2-tert-butyl-4-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 138554164
4-(3-acetamidoanilino)-2-anilino-N-cyclopropylpyrimidine-5-carboxamide
CID 123814811
4-[(6-tert-butyl-5-cyano-2-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 155709284
N-cyclopentyl-3,4-dihydroxybenzamide
CID 113199189

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(1,1-difluoroethyl)-2-(3,4-dihydroxyanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-cyclohexyl-4-(1,1-difluoroethyl)-2-(3,4-dihydroxyanilino)pyrimidine-5-carboxamide (CID 162552368) is N-cyclohexyl-4-(1,1-difluoroethyl)-2-(3,4-dihydroxyanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-(1,1-difluoroethyl)-2-(3,4-dihydroxyanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-cyclohexyl-4-(1,1-difluoroethyl)-2-(3,4-dihydroxyanilino)pyrimidine-5-carboxamide is CC(F)(F)c1nc(Nc2ccc(O)c(O)c2)ncc1C(=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-4-(1,1-difluoroethyl)-2-(3,4-dihydroxyanilino)pyrimidine-5-carboxamide?
The InChIKey is UUPAURIWNVXCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O3/c1-19(20,21)16-13(17(28)23-11-5-3-2-4-6-11)10-22-18(25-16)24-12-7-8-14(26)15(27)9-12/h7-11,26-27H,2-6H2,1H3,(H,23,28)(H,22,24,25).
What are the key properties of N-cyclohexyl-4-(1,1-difluoroethyl)-2-(3,4-dihydroxyanilino)pyrimidine-5-carboxamide?
N-cyclohexyl-4-(1,1-difluoroethyl)-2-(3,4-dihydroxyanilino)pyrimidine-5-carboxamide has a molecular weight of 392.41 g/mol, XLogP of 3.81, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(1,1-difluoroethyl)-2-(3,4-dihydroxyanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 162552368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).