6-[benzyl(propan-2-yl)amino]-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide

C23H27N5O — CID 109354130

IUPAC6-[benzyl(propan-2-yl)amino]-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
SMILESCC(C)N(Cc1ccccc1)c1cc(C(=O)Nc2ccc(N(C)C)cc2)ncn1
InChIInChI=1S/C23H27N5O/c1-17(2)28(15-18-8-6-5-7-9-18)22-14-21(24-16-25-22)23(29)26-19-10-12-20(13-11-19)27(3)4/h5-14,16-17H,15H2,1-4H3,(H,26,29)
InChIKeyQTRBTLNSMYYEAQ-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.21
Rot. Bonds7

About 6-[benzyl(propan-2-yl)amino]-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide

6-[benzyl(propan-2-yl)amino]-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide (PubChem CID 109354130) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 6-[benzyl(propan-2-yl)amino]-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[benzyl(propan-2-yl)amino]-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
PubChem CID109354130
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name6-[benzyl(propan-2-yl)amino]-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
SMILESCC(C)N(Cc1ccccc1)c1cc(C(=O)Nc2ccc(N(C)C)cc2)ncn1
InChIInChI=1S/C23H27N5O/c1-17(2)28(15-18-8-6-5-7-9-18)22-14-21(24-16-25-22)23(29)26-19-10-12-20(13-11-19)27(3)4/h5-14,16-17H,15H2,1-4H3,(H,26,29)
InChIKeyQTRBTLNSMYYEAQ-UHFFFAOYSA-N
XLogP4.21
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-[benzyl(propan-2-yl)amino]-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109354113
N-(4-acetylphenyl)-6-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide
CID 109354129
4-[benzyl(propan-2-yl)amino]-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide
CID 109217263
6-[benzyl(propan-2-yl)amino]-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 109354111
6-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348774
5-[benzyl(propan-2-yl)amino]-N-phenylpyrazine-2-carboxamide
CID 109287716
6-[benzyl(ethyl)amino]-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109349416
4-[benzyl(propan-2-yl)amino]-N-(4-ethoxyphenyl)pyridine-2-carboxamide
CID 109217259
N-(4-bromophenyl)-6-(N-methylanilino)pyrimidine-4-carboxamide
CID 109356370
N-(4-acetylphenyl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide
CID 109311664
6-[benzyl(ethyl)amino]-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109349422
5-(benzylamino)-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide
CID 109188090

Frequently Asked Questions

What is the IUPAC name of 6-[benzyl(propan-2-yl)amino]-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[benzyl(propan-2-yl)amino]-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide (CID 109354130) is 6-[benzyl(propan-2-yl)amino]-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[benzyl(propan-2-yl)amino]-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[benzyl(propan-2-yl)amino]-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide is CC(C)N(Cc1ccccc1)c1cc(C(=O)Nc2ccc(N(C)C)cc2)ncn1.
What is the InChIKey of 6-[benzyl(propan-2-yl)amino]-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide?
The InChIKey is QTRBTLNSMYYEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-17(2)28(15-18-8-6-5-7-9-18)22-14-21(24-16-25-22)23(29)26-19-10-12-20(13-11-19)27(3)4/h5-14,16-17H,15H2,1-4H3,(H,26,29).
What are the key properties of 6-[benzyl(propan-2-yl)amino]-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide?
6-[benzyl(propan-2-yl)amino]-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[benzyl(propan-2-yl)amino]-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109354130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).