2-(2,3-dimethylanilino)-4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrimidin-6-one

C23H29N7O — CID 135649745

IUPAC2-(2,3-dimethylanilino)-4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrimidin-6-one
SMILESCCN1CCN(c2ncc(-c3cc(=O)[nH]c(Nc4cccc(C)c4C)n3)c(C)n2)CC1
InChIInChI=1S/C23H29N7O/c1-5-29-9-11-30(12-10-29)23-24-14-18(17(4)25-23)20-13-21(31)28-22(27-20)26-19-8-6-7-15(2)16(19)3/h6-8,13-14H,5,9-12H2,1-4H3,(H2,26,27,28,31)
InChIKeyOYTIYYHEUHOXCC-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.04
Rot. Bonds5

About 2-(2,3-dimethylanilino)-4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrimidin-6-one

2-(2,3-dimethylanilino)-4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrimidin-6-one (PubChem CID 135649745) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-(2,3-dimethylanilino)-4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2,3-dimethylanilino)-4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrimidin-6-one
PubChem CID135649745
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name2-(2,3-dimethylanilino)-4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrimidin-6-one
SMILESCCN1CCN(c2ncc(-c3cc(=O)[nH]c(Nc4cccc(C)c4C)n3)c(C)n2)CC1
InChIInChI=1S/C23H29N7O/c1-5-29-9-11-30(12-10-29)23-24-14-18(17(4)25-23)20-13-21(31)28-22(27-20)26-19-8-6-7-15(2)16(19)3/h6-8,13-14H,5,9-12H2,1-4H3,(H2,26,27,28,31)
InChIKeyOYTIYYHEUHOXCC-UHFFFAOYSA-N
XLogP3.04
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-chloroanilino)-4-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrimidin-6-one
CID 135649558
4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 135649753
2-(3,5-dichloroanilino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one
CID 135649598
4-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-2-(2-phenylethylamino)-1H-pyrimidin-6-one
CID 135649679
2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one
CID 135649614
2-[(4,7-dimethylquinazolin-2-yl)amino]-4-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrimidin-6-one
CID 135649578
2-(2,3-dimethylanilino)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136778710
2-(1H-benzimidazol-2-yl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one
CID 66504229
2-(4-chlorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one
CID 66504213
2-(2,3-dimethylanilino)-4,5-dimethyl-1H-pyrimidin-6-one
CID 135633218
N-(2,3-dimethylphenyl)-5-fluoro-2-piperidin-1-ylpyrimidin-4-amine
CID 745183
2-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 46345614

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylanilino)-4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(2,3-dimethylanilino)-4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrimidin-6-one (CID 135649745) is 2-(2,3-dimethylanilino)-4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2,3-dimethylanilino)-4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2,3-dimethylanilino)-4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrimidin-6-one is CCN1CCN(c2ncc(-c3cc(=O)[nH]c(Nc4cccc(C)c4C)n3)c(C)n2)CC1.
What is the InChIKey of 2-(2,3-dimethylanilino)-4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrimidin-6-one?
The InChIKey is OYTIYYHEUHOXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c1-5-29-9-11-30(12-10-29)23-24-14-18(17(4)25-23)20-13-21(31)28-22(27-20)26-19-8-6-7-15(2)16(19)3/h6-8,13-14H,5,9-12H2,1-4H3,(H2,26,27,28,31).
What are the key properties of 2-(2,3-dimethylanilino)-4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrimidin-6-one?
2-(2,3-dimethylanilino)-4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrimidin-6-one has a molecular weight of 419.53 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylanilino)-4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135649745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).