N-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide

C34H44N4O3 — CID 135330610

IUPACN-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnc(N(C)C)nc4)c3)CC2)cc1C
InChIInChI=1S/C34H44N4O3/c1-23-18-28(14-17-32(23)41-4)25-10-8-24(9-11-25)22-38(33(40)26-12-15-31(39)16-13-26)30-7-5-6-27(19-30)29-20-35-34(36-21-29)37(2)3/h5-7,14,17-21,24-26,31,39H,8-13,15-16,22H2,1-4H3
InChIKeyCHGXZQGMSKWHLZ-UHFFFAOYSA-N
MW556.75 g/mol
LogP6.38
Rot. Bonds8

About N-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide

N-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (PubChem CID 135330610) has the molecular formula C34H44N4O3 and a molecular weight of 556.75 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
PubChem CID135330610
Molecular FormulaC34H44N4O3
Molecular Weight556.75 g/mol
Exact Mass556.34
IUPAC NameN-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnc(N(C)C)nc4)c3)CC2)cc1C
InChIInChI=1S/C34H44N4O3/c1-23-18-28(14-17-32(23)41-4)25-10-8-24(9-11-25)22-38(33(40)26-12-15-31(39)16-13-26)30-7-5-6-27(19-30)29-20-35-34(36-21-29)37(2)3/h5-7,14,17-21,24-26,31,39H,8-13,15-16,22H2,1-4H3
InChIKeyCHGXZQGMSKWHLZ-UHFFFAOYSA-N
XLogP6.38
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (CID 135330610) is N-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnc(N(C)C)nc4)c3)CC2)cc1C.
What is the InChIKey of N-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is CHGXZQGMSKWHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O3/c1-23-18-28(14-17-32(23)41-4)25-10-8-24(9-11-25)22-38(33(40)26-12-15-31(39)16-13-26)30-7-5-6-27(19-30)29-20-35-34(36-21-29)37(2)3/h5-7,14,17-21,24-26,31,39H,8-13,15-16,22H2,1-4H3.
What are the key properties of N-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
N-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 556.75 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 135330610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).