2-(3-methoxypropylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide

C21H22N4O3 — CID 109300132

IUPAC2-(3-methoxypropylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide
SMILESCOCCCNc1nccc(C(=O)Nc2ccccc2Oc2ccccc2)n1
InChIInChI=1S/C21H22N4O3/c1-27-15-7-13-22-21-23-14-12-18(25-21)20(26)24-17-10-5-6-11-19(17)28-16-8-3-2-4-9-16/h2-6,8-12,14H,7,13,15H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyTYYUVKYAPIMNPU-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.97
Rot. Bonds9

About 2-(3-methoxypropylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide

2-(3-methoxypropylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 109300132) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-(3-methoxypropylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-methoxypropylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide
PubChem CID109300132
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-(3-methoxypropylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide
SMILESCOCCCNc1nccc(C(=O)Nc2ccccc2Oc2ccccc2)n1
InChIInChI=1S/C21H22N4O3/c1-27-15-7-13-22-21-23-14-12-18(25-21)20(26)24-17-10-5-6-11-19(17)28-16-8-3-2-4-9-16/h2-6,8-12,14H,7,13,15H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyTYYUVKYAPIMNPU-UHFFFAOYSA-N
XLogP3.97
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.97
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

2-(butylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide
CID 109296477
N-(2-ethoxyphenyl)-2-(3-methoxypropylamino)pyrimidine-4-carboxamide
CID 109300089
N-(2-chlorophenyl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 109299706
N-(3-methoxypropyl)-2-phenoxyaniline
CID 54935925
N-(2,6-dimethylphenyl)-2-(3-methoxypropylamino)pyrimidine-4-carboxamide
CID 109300058
N-(3-methoxypropyl)-2-(3-methoxypropylamino)pyrimidine-4-carboxamide
CID 109299972
2-(cyclopentylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide
CID 109298011
2-(oxolan-2-ylmethylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide
CID 109300853
2-(3-methoxypropylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109299997
N-(2-ethylphenyl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308577
4-[3-(dimethylamino)propylamino]-N-(2-phenoxyphenyl)pyridine-2-carboxamide
CID 109208035
2-[3-(2-methoxyethoxy)propylamino]pyrimidine-4-carboxylic acid
CID 114098769

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(3-methoxypropylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide (CID 109300132) is 2-(3-methoxypropylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-methoxypropylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-methoxypropylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide is COCCCNc1nccc(C(=O)Nc2ccccc2Oc2ccccc2)n1.
What is the InChIKey of 2-(3-methoxypropylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is TYYUVKYAPIMNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-27-15-7-13-22-21-23-14-12-18(25-21)20(26)24-17-10-5-6-11-19(17)28-16-8-3-2-4-9-16/h2-6,8-12,14H,7,13,15H2,1H3,(H,24,26)(H,22,23,25).
What are the key properties of 2-(3-methoxypropylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide?
2-(3-methoxypropylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109300132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).