4-chloro-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide

C20H26ClN5O — CID 23027411

IUPAC4-chloro-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
SMILESCc1cnc(NC2CCC(NC(=O)c3ccc(Cl)cc3)CC2)nc1N(C)C
InChIInChI=1S/C20H26ClN5O/c1-13-12-22-20(25-18(13)26(2)3)24-17-10-8-16(9-11-17)23-19(27)14-4-6-15(21)7-5-14/h4-7,12,16-17H,8-11H2,1-3H3,(H,23,27)(H,22,24,25)
InChIKeyXEOSDWIUBUJPES-UHFFFAOYSA-N
MW387.92 g/mol
LogP3.66
Rot. Bonds5

About 4-chloro-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide

4-chloro-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide (PubChem CID 23027411) has the molecular formula C20H26ClN5O and a molecular weight of 387.92 g/mol. Its IUPAC name is 4-chloro-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
PubChem CID23027411
Molecular FormulaC20H26ClN5O
Molecular Weight387.92 g/mol
Exact Mass387.18
IUPAC Name4-chloro-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
SMILESCc1cnc(NC2CCC(NC(=O)c3ccc(Cl)cc3)CC2)nc1N(C)C
InChIInChI=1S/C20H26ClN5O/c1-13-12-22-20(25-18(13)26(2)3)24-17-10-8-16(9-11-17)23-19(27)14-4-6-15(21)7-5-14/h4-7,12,16-17H,8-11H2,1-3H3,(H,23,27)(H,22,24,25)
InChIKeyXEOSDWIUBUJPES-UHFFFAOYSA-N
XLogP3.66
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.92
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide (CID 23027411) is 4-chloro-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide is Cc1cnc(NC2CCC(NC(=O)c3ccc(Cl)cc3)CC2)nc1N(C)C.
What is the InChIKey of 4-chloro-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide?
The InChIKey is XEOSDWIUBUJPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O/c1-13-12-22-20(25-18(13)26(2)3)24-17-10-8-16(9-11-17)23-19(27)14-4-6-15(21)7-5-14/h4-7,12,16-17H,8-11H2,1-3H3,(H,23,27)(H,22,24,25).
What are the key properties of 4-chloro-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide?
4-chloro-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide has a molecular weight of 387.92 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 23027411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).