N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetamide

C18H22N4O2 — CID 72872272

IUPACN-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetamide
SMILESCOc1ccc([C@@H]2CN(c3nccc(C)n3)C[C@H]2NC(C)=O)cc1
InChIInChI=1S/C18H22N4O2/c1-12-8-9-19-18(20-12)22-10-16(17(11-22)21-13(2)23)14-4-6-15(24-3)7-5-14/h4-9,16-17H,10-11H2,1-3H3,(H,21,23)/t16-,17+/m0/s1
InChIKeyKJXDWIZNWKZNTN-DLBZAZTESA-N
MW326.40 g/mol
LogP1.90
Rot. Bonds4

About N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetamide

N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetamide (PubChem CID 72872272) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetamide
PubChem CID72872272
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetamide
SMILESCOc1ccc([C@@H]2CN(c3nccc(C)n3)C[C@H]2NC(C)=O)cc1
InChIInChI=1S/C18H22N4O2/c1-12-8-9-19-18(20-12)22-10-16(17(11-22)21-13(2)23)14-4-6-15(24-3)7-5-14/h4-9,16-17H,10-11H2,1-3H3,(H,21,23)/t16-,17+/m0/s1
InChIKeyKJXDWIZNWKZNTN-DLBZAZTESA-N
XLogP1.90
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 70721869
N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 70767211
N-[(3S,4R)-1-(3-chloro-2-pyridinyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 70740835
N-[(3S,4R)-4-(4-methoxyphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl]acetamide
CID 70770243
2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
CID 70747208
N-[4-(4-methoxyphenyl)-1-(4-methylpyridine-3-carbonyl)pyrrolidin-3-yl]acetamide
CID 78082924
N-[(3S,4R)-4-(4-methoxyphenyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]acetamide
CID 70735635
N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-pyridin-4-ylacetyl)pyrrolidin-3-yl]acetamide
CID 72839406
N-[(3S,4R)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 70719516
N-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 70735692
2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid
CID 70772022
N-[(3S,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 72874463

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetamide (CID 72872272) is N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetamide is COc1ccc([C@@H]2CN(c3nccc(C)n3)C[C@H]2NC(C)=O)cc1.
What is the InChIKey of N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetamide?
The InChIKey is KJXDWIZNWKZNTN-DLBZAZTESA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-8-9-19-18(20-12)22-10-16(17(11-22)21-13(2)23)14-4-6-15(24-3)7-5-14/h4-9,16-17H,10-11H2,1-3H3,(H,21,23)/t16-,17+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetamide?
N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetamide has a molecular weight of 326.40 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 72872272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).