1-[4-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]ethanone

C23H27N5O — CID 112866700

IUPAC1-[4-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCCN(CC)c1ccc(Nc2cc(Nc3ccc(C(C)=O)cc3)ncn2)c(C)c1
InChIInChI=1S/C23H27N5O/c1-5-28(6-2)20-11-12-21(16(3)13-20)27-23-14-22(24-15-25-23)26-19-9-7-18(8-10-19)17(4)29/h7-15H,5-6H2,1-4H3,(H2,24,25,26,27)
InChIKeyDOTNQYQLSONSGI-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.32
Rot. Bonds8

About 1-[4-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112866700) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[4-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112866700
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name1-[4-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCCN(CC)c1ccc(Nc2cc(Nc3ccc(C(C)=O)cc3)ncn2)c(C)c1
InChIInChI=1S/C23H27N5O/c1-5-28(6-2)20-11-12-21(16(3)13-20)27-23-14-22(24-15-25-23)26-19-9-7-18(8-10-19)17(4)29/h7-15H,5-6H2,1-4H3,(H2,24,25,26,27)
InChIKeyDOTNQYQLSONSGI-UHFFFAOYSA-N
XLogP5.32
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665
N-(4-acetylphenyl)-N'-[4-(diethylamino)-2-methylphenyl]oxamide
CID 108514878
N-[4-(diethylamino)-2-methylphenyl]-6-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109357981
2-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]benzonitrile
CID 112867162
6-[4-(diethylamino)-2-methylanilino]-N-methyl-N-phenylpyrimidine-4-carboxamide
CID 109356508
6-[4-(diethylamino)-2-methylanilino]-N-prop-2-enylpyrimidine-4-carboxamide
CID 109339796
1-[4-[[6-(dipropylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112864526
1-[4-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865488
6-N-[4-(dimethylamino)phenyl]-4-N-(2,4-dimethylphenyl)pyrimidine-4,6-diamine
CID 112865180
N-(4-acetylphenyl)-6-(2,4-dimethylanilino)pyrimidine-4-carboxamide
CID 109356770
methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866670
1-[4-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866563

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]ethanone (CID 112866700) is 1-[4-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]ethanone is CCN(CC)c1ccc(Nc2cc(Nc3ccc(C(C)=O)cc3)ncn2)c(C)c1.
What is the InChIKey of 1-[4-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is DOTNQYQLSONSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-5-28(6-2)20-11-12-21(16(3)13-20)27-23-14-22(24-15-25-23)26-19-9-7-18(8-10-19)17(4)29/h7-15H,5-6H2,1-4H3,(H2,24,25,26,27).
What are the key properties of 1-[4-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 389.50 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112866700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).