6-(pentylamino)-N-(4-phenoxyphenyl)pyrimidine-4-carboxamide

C22H24N4O2 — CID 109354484

IUPAC6-(pentylamino)-N-(4-phenoxyphenyl)pyrimidine-4-carboxamide
SMILESCCCCCNc1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)ncn1
InChIInChI=1S/C22H24N4O2/c1-2-3-7-14-23-21-15-20(24-16-25-21)22(27)26-17-10-12-19(13-11-17)28-18-8-5-4-6-9-18/h4-6,8-13,15-16H,2-3,7,14H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyKOVDDFXETATJKF-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.12
Rot. Bonds9

About 6-(pentylamino)-N-(4-phenoxyphenyl)pyrimidine-4-carboxamide

6-(pentylamino)-N-(4-phenoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 109354484) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 6-(pentylamino)-N-(4-phenoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(pentylamino)-N-(4-phenoxyphenyl)pyrimidine-4-carboxamide
PubChem CID109354484
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name6-(pentylamino)-N-(4-phenoxyphenyl)pyrimidine-4-carboxamide
SMILESCCCCCNc1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)ncn1
InChIInChI=1S/C22H24N4O2/c1-2-3-7-14-23-21-15-20(24-16-25-21)22(27)26-17-10-12-19(13-11-17)28-18-8-5-4-6-9-18/h4-6,8-13,15-16H,2-3,7,14H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyKOVDDFXETATJKF-UHFFFAOYSA-N
XLogP5.12
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(butylamino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109339940
6-(butylamino)-N-(4-tert-butylphenyl)pyrimidine-4-carboxamide
CID 109339917
ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109339975
N-(2-fluorophenyl)-6-(pentylamino)pyrimidine-4-carboxamide
CID 109354441
N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(pentylamino)pyrimidine-4-carboxamide
CID 109354483
6-[2-(3-methoxyphenyl)ethylamino]-N-phenylpyrimidine-4-carboxamide
CID 109351301
5-(pentylamino)-N-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 109240206
N-(4-ethylphenyl)-6-(propylamino)pyrimidine-4-carboxamide
CID 109338344
N-(4-tert-butylphenyl)-6-(3-methoxypropylamino)pyrimidine-4-carboxamide
CID 109343201
N-(4-fluorophenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109353538
5-(3-methoxypropylamino)-N-(4-phenoxyphenyl)pyrazine-2-carboxamide
CID 109276347
6-(benzylamino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109346565

Frequently Asked Questions

What is the IUPAC name of 6-(pentylamino)-N-(4-phenoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(pentylamino)-N-(4-phenoxyphenyl)pyrimidine-4-carboxamide (CID 109354484) is 6-(pentylamino)-N-(4-phenoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(pentylamino)-N-(4-phenoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(pentylamino)-N-(4-phenoxyphenyl)pyrimidine-4-carboxamide is CCCCCNc1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)ncn1.
What is the InChIKey of 6-(pentylamino)-N-(4-phenoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is KOVDDFXETATJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-2-3-7-14-23-21-15-20(24-16-25-21)22(27)26-17-10-12-19(13-11-17)28-18-8-5-4-6-9-18/h4-6,8-13,15-16H,2-3,7,14H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 6-(pentylamino)-N-(4-phenoxyphenyl)pyrimidine-4-carboxamide?
6-(pentylamino)-N-(4-phenoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pentylamino)-N-(4-phenoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109354484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).