1-benzyl-N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;methane

C45H58N8O4 — CID 158470164

IUPAC1-benzyl-N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;methane
SMILESC.C.CCOc1ccccc1-c1cc(NC(=O)C2CCN(Cc3ccccc3)CC2)ncn1.CCOc1ccccc1-c1cc(NC(=O)C2CCNCC2)ncn1
InChIInChI=1S/C25H28N4O2.C18H22N4O2.2CH4/c1-2-31-23-11-7-6-10-21(23)22-16-24(27-18-26-22)28-25(30)20-12-14-29(15-13-20)17-19-8-4-3-5-9-19;1-2-24-16-6-4-3-5-14(16)15-11-17(21-12-20-15)22-18(23)13-7-9-19-10-8-13;;/h3-11,16,18,20H,2,12-15,17H2,1H3,(H,26,27,28,30);3-6,11-13,19H,2,7-10H2,1H3,(H,20,21,22,23);2*1H4
InChIKeyHGGGIQRTWYWYQN-UHFFFAOYSA-N
MW775.01 g/mol
LogP8.15
Rot. Bonds12

About 1-benzyl-N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;methane

1-benzyl-N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;methane (PubChem CID 158470164) has the molecular formula C45H58N8O4 and a molecular weight of 775.01 g/mol. Its IUPAC name is 1-benzyl-N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;methane.

Molecular Properties

Compound Name1-benzyl-N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;methane
PubChem CID158470164
Molecular FormulaC45H58N8O4
Molecular Weight775.01 g/mol
Exact Mass774.46
IUPAC Name1-benzyl-N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;methane
SMILESC.C.CCOc1ccccc1-c1cc(NC(=O)C2CCN(Cc3ccccc3)CC2)ncn1.CCOc1ccccc1-c1cc(NC(=O)C2CCNCC2)ncn1
InChIInChI=1S/C25H28N4O2.C18H22N4O2.2CH4/c1-2-31-23-11-7-6-10-21(23)22-16-24(27-18-26-22)28-25(30)20-12-14-29(15-13-20)17-19-8-4-3-5-9-19;1-2-24-16-6-4-3-5-14(16)15-11-17(21-12-20-15)22-18(23)13-7-9-19-10-8-13;;/h3-11,16,18,20H,2,12-15,17H2,1H3,(H,26,27,28,30);3-6,11-13,19H,2,7-10H2,1H3,(H,20,21,22,23);2*1H4
InChIKeyHGGGIQRTWYWYQN-UHFFFAOYSA-N
XLogP8.15
TPSA143.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.01
LogP ≤ 58.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[6-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 59508963
N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 59508975
6-Oxo-piperidine-3-carboxylic acid [6-(2-methoxy-phenyl)-pyrimidin-4-yl]-amide
CID 59508976
N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-pyridin-4-ylacetamide
CID 59509028
N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-pyridin-3-ylacetamide
CID 59509147
4-[[[4-(Benzylamino)-6-(4-ethoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
CID 118724813
6-(2-propan-2-yloxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 155565097
(3R)-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-N-methylpiperidine-3-carboxamide
CID 59509012
N-methyl-N-phenyl-2-[4-[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]acetamide
CID 49789932
4-[[[4-[(2-Methoxyphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
CID 118724788
1-[6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 127041883
6-[2-(2-methylpropoxy)phenyl]-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 155550485

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;methane?
The IUPAC name of 1-benzyl-N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;methane (CID 158470164) is 1-benzyl-N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;methane.
What is the SMILES notation for 1-benzyl-N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;methane?
The canonical SMILES for 1-benzyl-N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;methane is C.C.CCOc1ccccc1-c1cc(NC(=O)C2CCN(Cc3ccccc3)CC2)ncn1.CCOc1ccccc1-c1cc(NC(=O)C2CCNCC2)ncn1.
What is the InChIKey of 1-benzyl-N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;methane?
The InChIKey is HGGGIQRTWYWYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2.C18H22N4O2.2CH4/c1-2-31-23-11-7-6-10-21(23)22-16-24(27-18-26-22)28-25(30)20-12-14-29(15-13-20)17-19-8-4-3-5-9-19;1-2-24-16-6-4-3-5-14(16)15-11-17(21-12-20-15)22-18(23)13-7-9-19-10-8-13;;/h3-11,16,18,20H,2,12-15,17H2,1H3,(H,26,27,28,30);3-6,11-13,19H,2,7-10H2,1H3,(H,20,21,22,23);2*1H4.
What are the key properties of 1-benzyl-N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;methane?
1-benzyl-N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;methane has a molecular weight of 775.01 g/mol, XLogP of 8.15, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;methane is sourced from PubChem (CID 158470164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).