6-(3,4-dimethoxyanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide

C22H24N4O3 — CID 109353612

IUPAC6-(3,4-dimethoxyanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)NCCCc3ccccc3)ncn2)cc1OC
InChIInChI=1S/C22H24N4O3/c1-28-19-11-10-17(13-20(19)29-2)26-21-14-18(24-15-25-21)22(27)23-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-15H,6,9,12H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyLBVUMZSKHGLHQZ-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.60
Rot. Bonds9

About 6-(3,4-dimethoxyanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide

6-(3,4-dimethoxyanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide (PubChem CID 109353612) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 6-(3,4-dimethoxyanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3,4-dimethoxyanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide
PubChem CID109353612
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name6-(3,4-dimethoxyanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)NCCCc3ccccc3)ncn2)cc1OC
InChIInChI=1S/C22H24N4O3/c1-28-19-11-10-17(13-20(19)29-2)26-21-14-18(24-15-25-21)22(27)23-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-15H,6,9,12H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyLBVUMZSKHGLHQZ-UHFFFAOYSA-N
XLogP3.60
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109346723
6-(4-acetamidoanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109353616
6-anilino-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109355744
methyl 4-[[6-(2-phenylethylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109350619
N-[(3,4-dimethoxyphenyl)methyl]-6-(3,4-dimethylanilino)pyrimidine-4-carboxamide
CID 109352465
N-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide
CID 109340122
6-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348458
4-N-(3,4-dimethoxyphenyl)-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 112861116
N-(3-phenylpropyl)-6-(2-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109353608
N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109342710
N-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109350430
6-(3,4-difluoroanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350640

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(3,4-dimethoxyanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide (CID 109353612) is 6-(3,4-dimethoxyanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3,4-dimethoxyanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(3,4-dimethoxyanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide is COc1ccc(Nc2cc(C(=O)NCCCc3ccccc3)ncn2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
The InChIKey is LBVUMZSKHGLHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-28-19-11-10-17(13-20(19)29-2)26-21-14-18(24-15-25-21)22(27)23-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-15H,6,9,12H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of 6-(3,4-dimethoxyanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
6-(3,4-dimethoxyanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109353612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).