N-[[(3S)-1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-4-propylpyrimidine-5-carboxamide

C20H26N4O — CID 125168380

IUPACN-[[(3S)-1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-4-propylpyrimidine-5-carboxamide
SMILESCCCc1ncncc1C(=O)NC[C@@H]1CCN(c2ccccc2C)C1
InChIInChI=1S/C20H26N4O/c1-3-6-18-17(12-21-14-23-18)20(25)22-11-16-9-10-24(13-16)19-8-5-4-7-15(19)2/h4-5,7-8,12,14,16H,3,6,9-11,13H2,1-2H3,(H,22,25)/t16-/m0/s1
InChIKeyVFMHDWOQCJBFLJ-INIZCTEOSA-N
MW338.46 g/mol
LogP2.99
Rot. Bonds6

About N-[[(3S)-1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-4-propylpyrimidine-5-carboxamide

N-[[(3S)-1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-4-propylpyrimidine-5-carboxamide (PubChem CID 125168380) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is N-[[(3S)-1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-4-propylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-4-propylpyrimidine-5-carboxamide
PubChem CID125168380
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC NameN-[[(3S)-1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-4-propylpyrimidine-5-carboxamide
SMILESCCCc1ncncc1C(=O)NC[C@@H]1CCN(c2ccccc2C)C1
InChIInChI=1S/C20H26N4O/c1-3-6-18-17(12-21-14-23-18)20(25)22-11-16-9-10-24(13-16)19-8-5-4-7-15(19)2/h4-5,7-8,12,14,16H,3,6,9-11,13H2,1-2H3,(H,22,25)/t16-/m0/s1
InChIKeyVFMHDWOQCJBFLJ-INIZCTEOSA-N
XLogP2.99
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-methyl-N-[[(3S)-1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 124852243
N-[2-(2-methylphenyl)ethyl]-4-propylpyrimidine-5-carboxamide
CID 77084278
4-(hydroxymethyl)-5-methyl-N-[[1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-1,2-oxazole-3-carboxamide
CID 118778689
6-methyl-N-[[1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-4-oxopyran-2-carboxamide
CID 91777956
N-[[1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-4-morpholin-4-ylbenzamide
CID 131890040
N-[[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-3-yl]methyl]-4-propylpyrimidine-5-carboxamide
CID 131892988
N-[[(3R)-1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(pyrazol-1-ylmethyl)benzamide
CID 97124788
1-[1-(2-methylphenyl)pyrrolidin-3-yl]-N-[(2-methylpyrimidin-5-yl)methyl]methanamine
CID 131925495
N-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 125143348
3-chloro-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide
CID 124607965
2-methyl-N-[[1-(3-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110640445
N-[1-(phenylcarbamoyl)piperidin-4-yl]-4-propylpyrimidine-5-carboxamide
CID 77094686

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-4-propylpyrimidine-5-carboxamide?
The IUPAC name of N-[[(3S)-1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-4-propylpyrimidine-5-carboxamide (CID 125168380) is N-[[(3S)-1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-4-propylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[[(3S)-1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-4-propylpyrimidine-5-carboxamide?
The canonical SMILES for N-[[(3S)-1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-4-propylpyrimidine-5-carboxamide is CCCc1ncncc1C(=O)NC[C@@H]1CCN(c2ccccc2C)C1.
What is the InChIKey of N-[[(3S)-1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-4-propylpyrimidine-5-carboxamide?
The InChIKey is VFMHDWOQCJBFLJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N4O/c1-3-6-18-17(12-21-14-23-18)20(25)22-11-16-9-10-24(13-16)19-8-5-4-7-15(19)2/h4-5,7-8,12,14,16H,3,6,9-11,13H2,1-2H3,(H,22,25)/t16-/m0/s1.
What are the key properties of N-[[(3S)-1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-4-propylpyrimidine-5-carboxamide?
N-[[(3S)-1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-4-propylpyrimidine-5-carboxamide has a molecular weight of 338.46 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-4-propylpyrimidine-5-carboxamide is sourced from PubChem (CID 125168380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).