N-(2-tert-butylphenyl)-2-(3-phenylpropylamino)pyrimidine-4-carboxamide

C24H28N4O — CID 109310973

IUPACN-(2-tert-butylphenyl)-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)c1ccnc(NCCCc2ccccc2)n1
InChIInChI=1S/C24H28N4O/c1-24(2,3)19-13-7-8-14-20(19)27-22(29)21-15-17-26-23(28-21)25-16-9-12-18-10-5-4-6-11-18/h4-8,10-11,13-15,17H,9,12,16H2,1-3H3,(H,27,29)(H,25,26,28)
InChIKeyPVTGNIHQEHXVSF-UHFFFAOYSA-N
MW388.52 g/mol
LogP5.07
Rot. Bonds7

About N-(2-tert-butylphenyl)-2-(3-phenylpropylamino)pyrimidine-4-carboxamide

N-(2-tert-butylphenyl)-2-(3-phenylpropylamino)pyrimidine-4-carboxamide (PubChem CID 109310973) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-2-(3-phenylpropylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
PubChem CID109310973
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC NameN-(2-tert-butylphenyl)-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)c1ccnc(NCCCc2ccccc2)n1
InChIInChI=1S/C24H28N4O/c1-24(2,3)19-13-7-8-14-20(19)27-22(29)21-15-17-26-23(28-21)25-16-9-12-18-10-5-4-6-11-18/h4-8,10-11,13-15,17H,9,12,16H2,1-3H3,(H,27,29)(H,25,26,28)
InChIKeyPVTGNIHQEHXVSF-UHFFFAOYSA-N
XLogP5.07
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylphenyl)-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109310966
N-(2,4-dimethylphenyl)-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109310960
2-(tert-butylamino)-N-(2-tert-butylphenyl)pyrimidine-4-carboxamide
CID 109311222
N-[4-(dimethylamino)phenyl]-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109311005
N-(2-bromophenyl)-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109307837
N-(2,3-dimethylphenyl)-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109307786
N-(3-chloro-2-methylphenyl)-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109307803
N-(2-tert-butylphenyl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259557
N-[2-(3-methoxyphenyl)ethyl]-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109308746
N-[2-(2-methoxyphenyl)ethyl]-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109308618
N-(2-tert-butylphenyl)-2-(cycloheptylamino)pyrimidine-4-carboxamide
CID 109311458
2-(2-ethylanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109311044

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-2-(3-phenylpropylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(2-tert-butylphenyl)-2-(3-phenylpropylamino)pyrimidine-4-carboxamide (CID 109310973) is N-(2-tert-butylphenyl)-2-(3-phenylpropylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-2-(3-phenylpropylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(2-tert-butylphenyl)-2-(3-phenylpropylamino)pyrimidine-4-carboxamide is CC(C)(C)c1ccccc1NC(=O)c1ccnc(NCCCc2ccccc2)n1.
What is the InChIKey of N-(2-tert-butylphenyl)-2-(3-phenylpropylamino)pyrimidine-4-carboxamide?
The InChIKey is PVTGNIHQEHXVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-24(2,3)19-13-7-8-14-20(19)27-22(29)21-15-17-26-23(28-21)25-16-9-12-18-10-5-4-6-11-18/h4-8,10-11,13-15,17H,9,12,16H2,1-3H3,(H,27,29)(H,25,26,28).
What are the key properties of N-(2-tert-butylphenyl)-2-(3-phenylpropylamino)pyrimidine-4-carboxamide?
N-(2-tert-butylphenyl)-2-(3-phenylpropylamino)pyrimidine-4-carboxamide has a molecular weight of 388.52 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-2-(3-phenylpropylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109310973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).