4-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)pyrimidine-5-carboxamide

C29H30N4O3 — CID 42671032

IUPAC4-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2ncc(C(=O)NCc3ccco3)c(N3CCC(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C29H30N4O3/c1-35-24-11-9-23(10-12-24)27-30-20-26(29(34)31-19-25-8-5-17-36-25)28(32-27)33-15-13-22(14-16-33)18-21-6-3-2-4-7-21/h2-12,17,20,22H,13-16,18-19H2,1H3,(H,31,34)
InChIKeyXAVSGXWXYRLAIT-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.13
Rot. Bonds8

About 4-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)pyrimidine-5-carboxamide

4-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)pyrimidine-5-carboxamide (PubChem CID 42671032) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)pyrimidine-5-carboxamide
PubChem CID42671032
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name4-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2ncc(C(=O)NCc3ccco3)c(N3CCC(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C29H30N4O3/c1-35-24-11-9-23(10-12-24)27-30-20-26(29(34)31-19-25-8-5-17-36-25)28(32-27)33-15-13-22(14-16-33)18-21-6-3-2-4-7-21/h2-12,17,20,22H,13-16,18-19H2,1H3,(H,31,34)
InChIKeyXAVSGXWXYRLAIT-UHFFFAOYSA-N
XLogP5.13
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-benzylpiperidin-1-yl)-2-phenylpyrimidine-5-carboxylic acid
CID 42670559
6-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethyl)pyridazine-3-carboxamide
CID 71778620
2-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 6468198
4-(dimethylamino)-N-(furan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide
CID 42670141
N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxamide
CID 20959722
N-[2-(furan-2-ylmethylcarbamoyl)phenyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38148811
2-(4-benzylpiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 27151351
4-(4-benzylpiperidin-1-yl)-N-cyclohexyl-N-methyl-2-(3-methylphenyl)pyrimidine-5-carboxamide
CID 42670939
N-[(4-methoxyphenyl)methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360383
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 111749714
N-(furan-2-ylmethyl)-2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116135
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)-4-methoxypyrimidine-5-carboxamide
CID 42847745

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)pyrimidine-5-carboxamide (CID 42671032) is 4-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)pyrimidine-5-carboxamide is COc1ccc(-c2ncc(C(=O)NCc3ccco3)c(N3CCC(Cc4ccccc4)CC3)n2)cc1.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)pyrimidine-5-carboxamide?
The InChIKey is XAVSGXWXYRLAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-35-24-11-9-23(10-12-24)27-30-20-26(29(34)31-19-25-8-5-17-36-25)28(32-27)33-15-13-22(14-16-33)18-21-6-3-2-4-7-21/h2-12,17,20,22H,13-16,18-19H2,1H3,(H,31,34).
What are the key properties of 4-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)pyrimidine-5-carboxamide?
4-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)pyrimidine-5-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 42671032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).