4-[[6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]cyclohexan-1-one

C16H16Cl2N4O — CID 70345082

IUPAC4-[[6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]cyclohexan-1-one
SMILESO=C1CCC(Nc2cc(Nc3ccc(Cl)c(Cl)c3)ncn2)CC1
InChIInChI=1S/C16H16Cl2N4O/c17-13-6-3-11(7-14(13)18)22-16-8-15(19-9-20-16)21-10-1-4-12(23)5-2-10/h3,6-10H,1-2,4-5H2,(H2,19,20,21,22)
InChIKeyKLEOGDOUVKBNCG-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.45
Rot. Bonds4

About 4-[[6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]cyclohexan-1-one

4-[[6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]cyclohexan-1-one (PubChem CID 70345082) has the molecular formula C16H16Cl2N4O and a molecular weight of 351.24 g/mol. Its IUPAC name is 4-[[6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]cyclohexan-1-one.

Molecular Properties

Compound Name4-[[6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]cyclohexan-1-one
PubChem CID70345082
Molecular FormulaC16H16Cl2N4O
Molecular Weight351.24 g/mol
Exact Mass350.07
IUPAC Name4-[[6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]cyclohexan-1-one
SMILESO=C1CCC(Nc2cc(Nc3ccc(Cl)c(Cl)c3)ncn2)CC1
InChIInChI=1S/C16H16Cl2N4O/c17-13-6-3-11(7-14(13)18)22-16-8-15(19-9-20-16)21-10-1-4-12(23)5-2-10/h3,6-10H,1-2,4-5H2,(H2,19,20,21,22)
InChIKeyKLEOGDOUVKBNCG-UHFFFAOYSA-N
XLogP4.45
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-(3-chloro-4-fluorophenyl)-4-N-cyclopropylpyrimidine-4,6-diamine
CID 112854795
6-N-(3-chloro-4-fluorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]pyrimidine-4,6-diamine
CID 174482983
4-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]morpholin-2-one
CID 70165183
1-[4-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112854815
4-N-cyclopropyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,6-diamine
CID 112854840
1-(3,4-dichlorophenyl)-3-(4-oxocyclohexyl)urea
CID 43652933
4-N-cyclopropyl-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 67695034
4-N-cyclopropyl-6-N-quinolin-6-ylpyrimidine-4,6-diamine
CID 117083767
N-(3,4-dichlorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112856502
4-N-cyclohexyl-6-N-(3-fluorophenyl)pyrimidine-4,6-diamine
CID 112856315
methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112856307
1-[3-[[6-(cycloheptylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112863902

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]cyclohexan-1-one?
The IUPAC name of 4-[[6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]cyclohexan-1-one (CID 70345082) is 4-[[6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]cyclohexan-1-one.
What is the SMILES notation for 4-[[6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]cyclohexan-1-one?
The canonical SMILES for 4-[[6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]cyclohexan-1-one is O=C1CCC(Nc2cc(Nc3ccc(Cl)c(Cl)c3)ncn2)CC1.
What is the InChIKey of 4-[[6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]cyclohexan-1-one?
The InChIKey is KLEOGDOUVKBNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O/c17-13-6-3-11(7-14(13)18)22-16-8-15(19-9-20-16)21-10-1-4-12(23)5-2-10/h3,6-10H,1-2,4-5H2,(H2,19,20,21,22).
What are the key properties of 4-[[6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]cyclohexan-1-one?
4-[[6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]cyclohexan-1-one has a molecular weight of 351.24 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]cyclohexan-1-one is sourced from PubChem (CID 70345082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).