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

C18H22N4O2 — CID 124960829

IUPACN-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3S)-pyrrolidin-3-yl]pyrimidine-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2cnc([C@H]3CCNC3)nc2C)c1
InChIInChI=1S/C18H22N4O2/c1-12-16(11-20-17(22-12)14-6-7-19-10-14)18(23)21-9-13-4-3-5-15(8-13)24-2/h3-5,8,11,14,19H,6-7,9-10H2,1-2H3,(H,21,23)/t14-/m0/s1
InChIKeyGXGIOCIDNMXRLG-AWEZNQCLSA-N
MW326.40 g/mol
LogP1.80
Rot. Bonds5

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

N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3S)-pyrrolidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 124960829) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3S)-pyrrolidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3S)-pyrrolidin-3-yl]pyrimidine-5-carboxamide
PubChem CID124960829
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3S)-pyrrolidin-3-yl]pyrimidine-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2cnc([C@H]3CCNC3)nc2C)c1
InChIInChI=1S/C18H22N4O2/c1-12-16(11-20-17(22-12)14-6-7-19-10-14)18(23)21-9-13-4-3-5-15(8-13)24-2/h3-5,8,11,14,19H,6-7,9-10H2,1-2H3,(H,21,23)/t14-/m0/s1
InChIKeyGXGIOCIDNMXRLG-AWEZNQCLSA-N
XLogP1.80
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 124960830
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)-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
2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 92639388
2-[(3S)-1-benzoylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 92639400
N-[(3-methoxyphenyl)methyl]-4-methyl-2-(1-pyrazin-2-ylpiperidin-3-yl)pyrimidine-5-carboxamide
CID 110249022
N-[(4-fluorophenyl)methyl]-4-methyl-2-piperidin-4-ylpyrimidine-5-carboxamide
CID 110082218
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(pyridin-2-ylmethyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 110248020
N-[(3-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxamide
CID 20959741
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 92639593
4-amino-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 81242597

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3S)-pyrrolidin-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3S)-pyrrolidin-3-yl]pyrimidine-5-carboxamide (CID 124960829) is N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3S)-pyrrolidin-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3S)-pyrrolidin-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3S)-pyrrolidin-3-yl]pyrimidine-5-carboxamide is COc1cccc(CNC(=O)c2cnc([C@H]3CCNC3)nc2C)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3S)-pyrrolidin-3-yl]pyrimidine-5-carboxamide?
The InChIKey is GXGIOCIDNMXRLG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-16(11-20-17(22-12)14-6-7-19-10-14)18(23)21-9-13-4-3-5-15(8-13)24-2/h3-5,8,11,14,19H,6-7,9-10H2,1-2H3,(H,21,23)/t14-/m0/s1.
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3S)-pyrrolidin-3-yl]pyrimidine-5-carboxamide?
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3S)-pyrrolidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3S)-pyrrolidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 124960829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).