3,5-dichloro-N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]benzamide

C21H27Cl2N5O — CID 45485038

IUPAC3,5-dichloro-N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]benzamide
SMILESCc1cc(N(C)C)nc(NC2CCC(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)n1
InChIInChI=1S/C21H27Cl2N5O/c1-13-8-19(28(2)3)27-21(25-13)26-18-6-4-14(5-7-18)12-24-20(29)15-9-16(22)11-17(23)10-15/h8-11,14,18H,4-7,12H2,1-3H3,(H,24,29)(H,25,26,27)
InChIKeyZHTHPOGVZDEGHR-UHFFFAOYSA-N
MW436.39 g/mol
LogP4.56
Rot. Bonds6

About 3,5-dichloro-N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]benzamide

3,5-dichloro-N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]benzamide (PubChem CID 45485038) has the molecular formula C21H27Cl2N5O and a molecular weight of 436.39 g/mol. Its IUPAC name is 3,5-dichloro-N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]benzamide
PubChem CID45485038
Molecular FormulaC21H27Cl2N5O
Molecular Weight436.39 g/mol
Exact Mass435.16
IUPAC Name3,5-dichloro-N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]benzamide
SMILESCc1cc(N(C)C)nc(NC2CCC(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)n1
InChIInChI=1S/C21H27Cl2N5O/c1-13-8-19(28(2)3)27-21(25-13)26-18-6-4-14(5-7-18)12-24-20(29)15-9-16(22)11-17(23)10-15/h8-11,14,18H,4-7,12H2,1-3H3,(H,24,29)(H,25,26,27)
InChIKeyZHTHPOGVZDEGHR-UHFFFAOYSA-N
XLogP4.56
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]benzamide (CID 45485038) is 3,5-dichloro-N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]benzamide is Cc1cc(N(C)C)nc(NC2CCC(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)n1.
What is the InChIKey of 3,5-dichloro-N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]benzamide?
The InChIKey is ZHTHPOGVZDEGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N5O/c1-13-8-19(28(2)3)27-21(25-13)26-18-6-4-14(5-7-18)12-24-20(29)15-9-16(22)11-17(23)10-15/h8-11,14,18H,4-7,12H2,1-3H3,(H,24,29)(H,25,26,27).
What are the key properties of 3,5-dichloro-N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]benzamide?
3,5-dichloro-N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]benzamide has a molecular weight of 436.39 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]benzamide is sourced from PubChem (CID 45485038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).