N-[2-(cyclohexen-1-yl)ethyl]-6-(3-fluoroanilino)pyrimidine-4-carboxamide

C19H21FN4O — CID 109342721

IUPACN-[2-(cyclohexen-1-yl)ethyl]-6-(3-fluoroanilino)pyrimidine-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc(Nc2cccc(F)c2)ncn1
InChIInChI=1S/C19H21FN4O/c20-15-7-4-8-16(11-15)24-18-12-17(22-13-23-18)19(25)21-10-9-14-5-2-1-3-6-14/h4-5,7-8,11-13H,1-3,6,9-10H2,(H,21,25)(H,22,23,24)
InChIKeyXAIHUOQYPSXSFQ-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.98
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-6-(3-fluoroanilino)pyrimidine-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-6-(3-fluoroanilino)pyrimidine-4-carboxamide (PubChem CID 109342721) has the molecular formula C19H21FN4O and a molecular weight of 340.40 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-6-(3-fluoroanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-6-(3-fluoroanilino)pyrimidine-4-carboxamide
PubChem CID109342721
Molecular FormulaC19H21FN4O
Molecular Weight340.40 g/mol
Exact Mass340.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-6-(3-fluoroanilino)pyrimidine-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc(Nc2cccc(F)c2)ncn1
InChIInChI=1S/C19H21FN4O/c20-15-7-4-8-16(11-15)24-18-12-17(22-13-23-18)19(25)21-10-9-14-5-2-1-3-6-14/h4-5,7-8,11-13H,1-3,6,9-10H2,(H,21,25)(H,22,23,24)
InChIKeyXAIHUOQYPSXSFQ-UHFFFAOYSA-N
XLogP3.98
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327198
N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109342710
6-(3-fluoroanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350623
N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
CID 109342498
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109323473
N-[2-(cyclohexen-1-yl)ethyl]-6-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109342707
N-[2-(cyclohexen-1-yl)ethyl]-4-(2,6-difluoroanilino)pyridine-2-carboxamide
CID 109205535
methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109342715
N-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109342637
6-(3-fluoroanilino)-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide
CID 109344662
6-[2-(cyclohexen-1-yl)ethylamino]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109342563
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 109342577

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-(3-fluoroanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-(3-fluoroanilino)pyrimidine-4-carboxamide (CID 109342721) is N-[2-(cyclohexen-1-yl)ethyl]-6-(3-fluoroanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-6-(3-fluoroanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-6-(3-fluoroanilino)pyrimidine-4-carboxamide is O=C(NCCC1=CCCCC1)c1cc(Nc2cccc(F)c2)ncn1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-6-(3-fluoroanilino)pyrimidine-4-carboxamide?
The InChIKey is XAIHUOQYPSXSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O/c20-15-7-4-8-16(11-15)24-18-12-17(22-13-23-18)19(25)21-10-9-14-5-2-1-3-6-14/h4-5,7-8,11-13H,1-3,6,9-10H2,(H,21,25)(H,22,23,24).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-6-(3-fluoroanilino)pyrimidine-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-6-(3-fluoroanilino)pyrimidine-4-carboxamide has a molecular weight of 340.40 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-6-(3-fluoroanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109342721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).