1-[4-[[4-[(2-chlorophenyl)methyl]pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)butan-1-one

C23H25ClN4O — CID 153069790

IUPAC1-[4-[[4-[(2-chlorophenyl)methyl]pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)butan-1-one
SMILESCN(C)CCCC(=O)c1ccc(Nc2nccc(Cc3ccccc3Cl)n2)cc1
InChIInChI=1S/C23H25ClN4O/c1-28(2)15-5-8-22(29)17-9-11-19(12-10-17)26-23-25-14-13-20(27-23)16-18-6-3-4-7-21(18)24/h3-4,6-7,9-14H,5,8,15-16H2,1-2H3,(H,25,26,27)
InChIKeyVLCSYAKGOLJDOE-UHFFFAOYSA-N
MW408.93 g/mol
LogP4.99
Rot. Bonds9

About 1-[4-[[4-[(2-chlorophenyl)methyl]pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)butan-1-one

1-[4-[[4-[(2-chlorophenyl)methyl]pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)butan-1-one (PubChem CID 153069790) has the molecular formula C23H25ClN4O and a molecular weight of 408.93 g/mol. Its IUPAC name is 1-[4-[[4-[(2-chlorophenyl)methyl]pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)butan-1-one.

Molecular Properties

Compound Name1-[4-[[4-[(2-chlorophenyl)methyl]pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)butan-1-one
PubChem CID153069790
Molecular FormulaC23H25ClN4O
Molecular Weight408.93 g/mol
Exact Mass408.17
IUPAC Name1-[4-[[4-[(2-chlorophenyl)methyl]pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)butan-1-one
SMILESCN(C)CCCC(=O)c1ccc(Nc2nccc(Cc3ccccc3Cl)n2)cc1
InChIInChI=1S/C23H25ClN4O/c1-28(2)15-5-8-22(29)17-9-11-19(12-10-17)26-23-25-14-13-20(27-23)16-18-6-3-4-7-21(18)24/h3-4,6-7,9-14H,5,8,15-16H2,1-2H3,(H,25,26,27)
InChIKeyVLCSYAKGOLJDOE-UHFFFAOYSA-N
XLogP4.99
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[(2-chlorophenyl)methyl]pyrimidin-2-yl]amino]benzamide
CID 160807964
5-[[4-[(2-chlorophenyl)methyl]pyrimidin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
CID 148698162
4-(dimethylamino)-1-[4-[4-(dimethylamino)butanoyl]phenyl]butan-1-one
CID 15284079
1-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112887688
1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-5-pyrrol-1-ylpentan-1-one
CID 58599490
2-N-[(2-chlorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 112887593
N-[(2-chlorophenyl)methyl]-2-(4-ethoxyanilino)pyrimidine-4-carboxamide
CID 109305909
ethyl 4-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112891859
2-(4-acetylanilino)-N-[(2-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109257457
2-(4-acetamidoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide
CID 109301975
2-(4-acetylanilino)-N-(2,6-diethylphenyl)pyrimidine-4-carboxamide
CID 109316275
1-[4-[[4-(2,6-diethylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112903235

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(2-chlorophenyl)methyl]pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)butan-1-one?
The IUPAC name of 1-[4-[[4-[(2-chlorophenyl)methyl]pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)butan-1-one (CID 153069790) is 1-[4-[[4-[(2-chlorophenyl)methyl]pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)butan-1-one.
What is the SMILES notation for 1-[4-[[4-[(2-chlorophenyl)methyl]pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)butan-1-one?
The canonical SMILES for 1-[4-[[4-[(2-chlorophenyl)methyl]pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)butan-1-one is CN(C)CCCC(=O)c1ccc(Nc2nccc(Cc3ccccc3Cl)n2)cc1.
What is the InChIKey of 1-[4-[[4-[(2-chlorophenyl)methyl]pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)butan-1-one?
The InChIKey is VLCSYAKGOLJDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O/c1-28(2)15-5-8-22(29)17-9-11-19(12-10-17)26-23-25-14-13-20(27-23)16-18-6-3-4-7-21(18)24/h3-4,6-7,9-14H,5,8,15-16H2,1-2H3,(H,25,26,27).
What are the key properties of 1-[4-[[4-[(2-chlorophenyl)methyl]pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)butan-1-one?
1-[4-[[4-[(2-chlorophenyl)methyl]pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)butan-1-one has a molecular weight of 408.93 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(2-chlorophenyl)methyl]pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)butan-1-one is sourced from PubChem (CID 153069790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).