N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide

C21H27ClN4O — CID 52534975

IUPACN-[[(3R)-1-benzylpiperidin-3-yl]methyl]-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCC(C)c1ncc(Cl)c(C(=O)NC[C@H]2CCCN(Cc3ccccc3)C2)n1
InChIInChI=1S/C21H27ClN4O/c1-15(2)20-23-12-18(22)19(25-20)21(27)24-11-17-9-6-10-26(14-17)13-16-7-4-3-5-8-16/h3-5,7-8,12,15,17H,6,9-11,13-14H2,1-2H3,(H,24,27)/t17-/m1/s1
InChIKeyAFHUEHXLTUNVBM-QGZVFWFLSA-N
MW386.93 g/mol
LogP3.90
Rot. Bonds6

About N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide

N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide (PubChem CID 52534975) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-1-benzylpiperidin-3-yl]methyl]-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide
PubChem CID52534975
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC NameN-[[(3R)-1-benzylpiperidin-3-yl]methyl]-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCC(C)c1ncc(Cl)c(C(=O)NC[C@H]2CCCN(Cc3ccccc3)C2)n1
InChIInChI=1S/C21H27ClN4O/c1-15(2)20-23-12-18(22)19(25-20)21(27)24-11-17-9-6-10-26(14-17)13-16-7-4-3-5-8-16/h3-5,7-8,12,15,17H,6,9-11,13-14H2,1-2H3,(H,24,27)/t17-/m1/s1
InChIKeyAFHUEHXLTUNVBM-QGZVFWFLSA-N
XLogP3.90
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide with MolForge

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Related Compounds

N-[(1-benzylpiperidin-3-yl)methyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56562636
3-amino-N-[(1-benzylpiperidin-3-yl)methyl]pyrazine-2-carboxamide
CID 71936440
N-[(1-benzylpiperidin-3-yl)methyl]acetamide
CID 10444612
N-[[(3S)-1-benzylpiperidin-3-yl]methyl]pyridine-4-carboxamide
CID 94779099
1-[[(3R)-1-benzylpiperidin-3-yl]methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 52521591
5-chloro-N-(2-cyclopentylethyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 47459372
2-amino-N-[[(3S)-1-benzylpiperidin-3-yl]methyl]acetamide
CID 96553013
N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-2-pyridin-3-ylpyrimidine-5-carboxamide
CID 97202083
N-[(1-benzylpiperidin-3-yl)methyl]-3-methylpiperidine-1-carboxamide
CID 60597786
(2S)-N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-2-hydroxy-2-phenylacetamide
CID 98848393
N-(1-benzylpiperidin-3-yl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55850513
1-[(1-benzylpiperidin-3-yl)methyl]-3-phenylurea
CID 47081886

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide?
The IUPAC name of N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide (CID 52534975) is N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide is CC(C)c1ncc(Cl)c(C(=O)NC[C@H]2CCCN(Cc3ccccc3)C2)n1.
What is the InChIKey of N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide?
The InChIKey is AFHUEHXLTUNVBM-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-15(2)20-23-12-18(22)19(25-20)21(27)24-11-17-9-6-10-26(14-17)13-16-7-4-3-5-8-16/h3-5,7-8,12,15,17H,6,9-11,13-14H2,1-2H3,(H,24,27)/t17-/m1/s1.
What are the key properties of N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide?
N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide has a molecular weight of 386.93 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 52534975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).