N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropyl)piperidin-2-yl]pyrimidine-5-carboxamide

C23H32N4O2 — CID 92639593

IUPACN-[(3-methoxyphenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropyl)piperidin-2-yl]pyrimidine-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2cnc([C@@H]3CCCCN3CC(C)C)nc2C)c1
InChIInChI=1S/C23H32N4O2/c1-16(2)15-27-11-6-5-10-21(27)22-24-14-20(17(3)26-22)23(28)25-13-18-8-7-9-19(12-18)29-4/h7-9,12,14,16,21H,5-6,10-11,13,15H2,1-4H3,(H,25,28)/t21-/m0/s1
InChIKeyKAKRSQAUWLVYAU-NRFANRHFSA-N
MW396.54 g/mol
LogP3.91
Rot. Bonds7

About N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropyl)piperidin-2-yl]pyrimidine-5-carboxamide

N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropyl)piperidin-2-yl]pyrimidine-5-carboxamide (PubChem CID 92639593) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropyl)piperidin-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropyl)piperidin-2-yl]pyrimidine-5-carboxamide
PubChem CID92639593
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropyl)piperidin-2-yl]pyrimidine-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2cnc([C@@H]3CCCCN3CC(C)C)nc2C)c1
InChIInChI=1S/C23H32N4O2/c1-16(2)15-27-11-6-5-10-21(27)22-24-14-20(17(3)26-22)23(28)25-13-18-8-7-9-19(12-18)29-4/h7-9,12,14,16,21H,5-6,10-11,13,15H2,1-4H3,(H,25,28)/t21-/m0/s1
InChIKeyKAKRSQAUWLVYAU-NRFANRHFSA-N
XLogP3.91
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(3-methylbutanoyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 110247769
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 92637888
2-[(3R)-1-(cyclopentanecarbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 92639401
N-benzyl-2-[1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 175660224
N-[(3-methoxyphenyl)methyl]-2-[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
CID 129361149
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 124960830
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3S)-pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 124960829
2-[(3S)-1-benzoylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 92639400
N-[(4-fluorophenyl)methyl]-2-[1-[(2-methoxyphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110247738
N-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110247725
N-[(4-fluorophenyl)methyl]-2-[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 92639751
2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 92639388

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropyl)piperidin-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropyl)piperidin-2-yl]pyrimidine-5-carboxamide (CID 92639593) is N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropyl)piperidin-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropyl)piperidin-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropyl)piperidin-2-yl]pyrimidine-5-carboxamide is COc1cccc(CNC(=O)c2cnc([C@@H]3CCCCN3CC(C)C)nc2C)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropyl)piperidin-2-yl]pyrimidine-5-carboxamide?
The InChIKey is KAKRSQAUWLVYAU-NRFANRHFSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-16(2)15-27-11-6-5-10-21(27)22-24-14-20(17(3)26-22)23(28)25-13-18-8-7-9-19(12-18)29-4/h7-9,12,14,16,21H,5-6,10-11,13,15H2,1-4H3,(H,25,28)/t21-/m0/s1.
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropyl)piperidin-2-yl]pyrimidine-5-carboxamide?
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropyl)piperidin-2-yl]pyrimidine-5-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropyl)piperidin-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 92639593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).