3,4-dichloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide

C20H25Cl2N5O — CID 23027211

IUPAC3,4-dichloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
SMILESCc1cc(N(C)C)nc(NC2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C20H25Cl2N5O/c1-12-10-18(27(2)3)26-20(23-12)25-15-7-5-14(6-8-15)24-19(28)13-4-9-16(21)17(22)11-13/h4,9-11,14-15H,5-8H2,1-3H3,(H,24,28)(H,23,25,26)
InChIKeyHZPGVFKYDDQWIZ-UHFFFAOYSA-N
MW422.36 g/mol
LogP4.31
Rot. Bonds5

About 3,4-dichloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide

3,4-dichloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide (PubChem CID 23027211) has the molecular formula C20H25Cl2N5O and a molecular weight of 422.36 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
PubChem CID23027211
Molecular FormulaC20H25Cl2N5O
Molecular Weight422.36 g/mol
Exact Mass421.14
IUPAC Name3,4-dichloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
SMILESCc1cc(N(C)C)nc(NC2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C20H25Cl2N5O/c1-12-10-18(27(2)3)26-20(23-12)25-15-7-5-14(6-8-15)24-19(28)13-4-9-16(21)17(22)11-13/h4,9-11,14-15H,5-8H2,1-3H3,(H,24,28)(H,23,25,26)
InChIKeyHZPGVFKYDDQWIZ-UHFFFAOYSA-N
XLogP4.31
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide (CID 23027211) is 3,4-dichloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide is Cc1cc(N(C)C)nc(NC2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)CC2)n1.
What is the InChIKey of 3,4-dichloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide?
The InChIKey is HZPGVFKYDDQWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N5O/c1-12-10-18(27(2)3)26-20(23-12)25-15-7-5-14(6-8-15)24-19(28)13-4-9-16(21)17(22)11-13/h4,9-11,14-15H,5-8H2,1-3H3,(H,24,28)(H,23,25,26).
What are the key properties of 3,4-dichloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide?
3,4-dichloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide has a molecular weight of 422.36 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 23027211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).