N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-4-methyl-2-phenylpyrimidine-5-carboxamide;methane

C29H29N7O — CID 161130058

IUPACN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-4-methyl-2-phenylpyrimidine-5-carboxamide;methane
SMILESC.Cc1nc(-c2ccccc2)ncc1C(=O)Nc1ccc(Nc2nc(N(C)C)c3ccccc3n2)cc1
InChIInChI=1S/C28H25N7O.CH4/c1-18-23(17-29-25(30-18)19-9-5-4-6-10-19)27(36)31-20-13-15-21(16-14-20)32-28-33-24-12-8-7-11-22(24)26(34-28)35(2)3;/h4-17H,1-3H3,(H,31,36)(H,32,33,34);1H4
InChIKeyUMBHBNCZXOSNMN-UHFFFAOYSA-N
MW491.60 g/mol
LogP6.09
Rot. Bonds6

About N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-4-methyl-2-phenylpyrimidine-5-carboxamide;methane

N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-4-methyl-2-phenylpyrimidine-5-carboxamide;methane (PubChem CID 161130058) has the molecular formula C29H29N7O and a molecular weight of 491.60 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-4-methyl-2-phenylpyrimidine-5-carboxamide;methane.

Molecular Properties

Compound NameN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-4-methyl-2-phenylpyrimidine-5-carboxamide;methane
PubChem CID161130058
Molecular FormulaC29H29N7O
Molecular Weight491.60 g/mol
Exact Mass491.24
IUPAC NameN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-4-methyl-2-phenylpyrimidine-5-carboxamide;methane
SMILESC.Cc1nc(-c2ccccc2)ncc1C(=O)Nc1ccc(Nc2nc(N(C)C)c3ccccc3n2)cc1
InChIInChI=1S/C28H25N7O.CH4/c1-18-23(17-29-25(30-18)19-9-5-4-6-10-19)27(36)31-20-13-15-21(16-14-20)32-28-33-24-12-8-7-11-22(24)26(34-28)35(2)3;/h4-17H,1-3H3,(H,31,36)(H,32,33,34);1H4
InChIKeyUMBHBNCZXOSNMN-UHFFFAOYSA-N
XLogP6.09
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-(dimethylamino)quinazolin-2-yl]amino]benzamide
CID 50944573
ethyl 4-[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]benzoate
CID 53080370
N-(3-acetamidophenyl)-4-methyl-2-phenylpyrimidine-5-carboxamide
CID 96596105
4-methyl-2-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)pyrimidine-5-carboxamide
CID 112770537
N-[3-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]acetamide;hydrochloride
CID 52995658
N-(3-cyanophenyl)-4-methyl-2-phenylpyrimidine-5-carboxamide
CID 110864853
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 162316364
4-N,4-N-dimethyl-2-N-pyridin-3-ylquinazoline-2,4-diamine
CID 71691122
4-methyl-2-phenyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 53080350
N-(4-methylphenyl)-2-phenyl-4-pyridin-4-ylpyrimidine-5-carboxamide
CID 53143495
4-(dimethylamino)-2-phenyl-N-propan-2-ylpyrimidine-5-carboxamide
CID 42670143
4-methyl-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 110852258

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-4-methyl-2-phenylpyrimidine-5-carboxamide;methane?
The IUPAC name of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-4-methyl-2-phenylpyrimidine-5-carboxamide;methane (CID 161130058) is N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-4-methyl-2-phenylpyrimidine-5-carboxamide;methane.
What is the SMILES notation for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-4-methyl-2-phenylpyrimidine-5-carboxamide;methane?
The canonical SMILES for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-4-methyl-2-phenylpyrimidine-5-carboxamide;methane is C.Cc1nc(-c2ccccc2)ncc1C(=O)Nc1ccc(Nc2nc(N(C)C)c3ccccc3n2)cc1.
What is the InChIKey of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-4-methyl-2-phenylpyrimidine-5-carboxamide;methane?
The InChIKey is UMBHBNCZXOSNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O.CH4/c1-18-23(17-29-25(30-18)19-9-5-4-6-10-19)27(36)31-20-13-15-21(16-14-20)32-28-33-24-12-8-7-11-22(24)26(34-28)35(2)3;/h4-17H,1-3H3,(H,31,36)(H,32,33,34);1H4.
What are the key properties of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-4-methyl-2-phenylpyrimidine-5-carboxamide;methane?
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-4-methyl-2-phenylpyrimidine-5-carboxamide;methane has a molecular weight of 491.60 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-4-methyl-2-phenylpyrimidine-5-carboxamide;methane is sourced from PubChem (CID 161130058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).