6-(2,3-dimethylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide

C21H22N4O — CID 109350580

IUPAC6-(2,3-dimethylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
SMILESCc1cccc(Nc2cc(C(=O)NCCc3ccccc3)ncn2)c1C
InChIInChI=1S/C21H22N4O/c1-15-7-6-10-18(16(15)2)25-20-13-19(23-14-24-20)21(26)22-12-11-17-8-4-3-5-9-17/h3-10,13-14H,11-12H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyBPBLGSKLIOSWCI-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.81
Rot. Bonds6

About 6-(2,3-dimethylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide

6-(2,3-dimethylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide (PubChem CID 109350580) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 6-(2,3-dimethylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(2,3-dimethylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
PubChem CID109350580
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name6-(2,3-dimethylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
SMILESCc1cccc(Nc2cc(C(=O)NCCc3ccccc3)ncn2)c1C
InChIInChI=1S/C21H22N4O/c1-15-7-6-10-18(16(15)2)25-20-13-19(23-14-24-20)21(26)22-12-11-17-8-4-3-5-9-17/h3-10,13-14H,11-12H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyBPBLGSKLIOSWCI-UHFFFAOYSA-N
XLogP3.81
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-chloro-2-methylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350591
6-(2-ethylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350581
6-(2,3-dimethylanilino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109351251
6-(2,3-dimethylanilino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109347442
N-[(2-chlorophenyl)methyl]-6-(2,3-dimethylanilino)pyrimidine-4-carboxamide
CID 109348624
N-(2,3-dimethylphenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109353533
6-[(3-methylphenyl)methylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109347033
6-(3-fluoroanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350623
methyl 4-[[6-(2-phenylethylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109350619
6-(2-methylpropylamino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109340230
6-(3,4-difluoroanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350640
N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dimethylanilino)pyrazine-2-carboxamide
CID 109285792

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(2,3-dimethylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide (CID 109350580) is 6-(2,3-dimethylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(2,3-dimethylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(2,3-dimethylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide is Cc1cccc(Nc2cc(C(=O)NCCc3ccccc3)ncn2)c1C.
What is the InChIKey of 6-(2,3-dimethylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide?
The InChIKey is BPBLGSKLIOSWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-15-7-6-10-18(16(15)2)25-20-13-19(23-14-24-20)21(26)22-12-11-17-8-4-3-5-9-17/h3-10,13-14H,11-12H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of 6-(2,3-dimethylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide?
6-(2,3-dimethylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109350580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).