N-[[4-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]cyclohexyl]methyl]-2-(3-methylphenyl)acetamide

C27H33N5O — CID 98133635

IUPACN-[[4-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]cyclohexyl]methyl]-2-(3-methylphenyl)acetamide
SMILESCc1cccc(CC(=O)NCC2CCC(c3nc(N(C)C)ncc3-c3ccncc3)CC2)c1
InChIInChI=1S/C27H33N5O/c1-19-5-4-6-21(15-19)16-25(33)29-17-20-7-9-23(10-8-20)26-24(22-11-13-28-14-12-22)18-30-27(31-26)32(2)3/h4-6,11-15,18,20,23H,7-10,16-17H2,1-3H3,(H,29,33)
InChIKeyHPDLXPCOCLVKNZ-UHFFFAOYSA-N
MW443.60 g/mol
LogP4.55
Rot. Bonds7

About N-[[4-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]cyclohexyl]methyl]-2-(3-methylphenyl)acetamide

N-[[4-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]cyclohexyl]methyl]-2-(3-methylphenyl)acetamide (PubChem CID 98133635) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is N-[[4-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]cyclohexyl]methyl]-2-(3-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[[4-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]cyclohexyl]methyl]-2-(3-methylphenyl)acetamide
PubChem CID98133635
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC NameN-[[4-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]cyclohexyl]methyl]-2-(3-methylphenyl)acetamide
SMILESCc1cccc(CC(=O)NCC2CCC(c3nc(N(C)C)ncc3-c3ccncc3)CC2)c1
InChIInChI=1S/C27H33N5O/c1-19-5-4-6-21(15-19)16-25(33)29-17-20-7-9-23(10-8-20)26-24(22-11-13-28-14-12-22)18-30-27(31-26)32(2)3/h4-6,11-15,18,20,23H,7-10,16-17H2,1-3H3,(H,29,33)
InChIKeyHPDLXPCOCLVKNZ-UHFFFAOYSA-N
XLogP4.55
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]cyclohexyl]methyl]-2-(3-methylphenyl)acetamide?
The IUPAC name of N-[[4-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]cyclohexyl]methyl]-2-(3-methylphenyl)acetamide (CID 98133635) is N-[[4-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]cyclohexyl]methyl]-2-(3-methylphenyl)acetamide.
What is the SMILES notation for N-[[4-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]cyclohexyl]methyl]-2-(3-methylphenyl)acetamide?
The canonical SMILES for N-[[4-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]cyclohexyl]methyl]-2-(3-methylphenyl)acetamide is Cc1cccc(CC(=O)NCC2CCC(c3nc(N(C)C)ncc3-c3ccncc3)CC2)c1.
What is the InChIKey of N-[[4-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]cyclohexyl]methyl]-2-(3-methylphenyl)acetamide?
The InChIKey is HPDLXPCOCLVKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O/c1-19-5-4-6-21(15-19)16-25(33)29-17-20-7-9-23(10-8-20)26-24(22-11-13-28-14-12-22)18-30-27(31-26)32(2)3/h4-6,11-15,18,20,23H,7-10,16-17H2,1-3H3,(H,29,33).
What are the key properties of N-[[4-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]cyclohexyl]methyl]-2-(3-methylphenyl)acetamide?
N-[[4-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]cyclohexyl]methyl]-2-(3-methylphenyl)acetamide has a molecular weight of 443.60 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]cyclohexyl]methyl]-2-(3-methylphenyl)acetamide is sourced from PubChem (CID 98133635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).