N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-3-thiophen-2-ylpropanamide

C16H20N4O2S — CID 124983232

IUPACN-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-3-thiophen-2-ylpropanamide
SMILESO=C(CCc1cccs1)NC[C@]1(O)CCN(c2ncccn2)C1
InChIInChI=1S/C16H20N4O2S/c21-14(5-4-13-3-1-10-23-13)19-11-16(22)6-9-20(12-16)15-17-7-2-8-18-15/h1-3,7-8,10,22H,4-6,9,11-12H2,(H,19,21)/t16-/m1/s1
InChIKeyNCKHMUKTNREUGL-MRXNPFEDSA-N
MW332.43 g/mol
LogP1.23
Rot. Bonds6

About N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-3-thiophen-2-ylpropanamide

N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-3-thiophen-2-ylpropanamide (PubChem CID 124983232) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound NameN-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-3-thiophen-2-ylpropanamide
PubChem CID124983232
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC NameN-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-3-thiophen-2-ylpropanamide
SMILESO=C(CCc1cccs1)NC[C@]1(O)CCN(c2ncccn2)C1
InChIInChI=1S/C16H20N4O2S/c21-14(5-4-13-3-1-10-23-13)19-11-16(22)6-9-20(12-16)15-17-7-2-8-18-15/h1-3,7-8,10,22H,4-6,9,11-12H2,(H,19,21)/t16-/m1/s1
InChIKeyNCKHMUKTNREUGL-MRXNPFEDSA-N
XLogP1.23
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl)methyl]-3-thiophen-2-ylpropanamide
CID 110124213
N-[(3-hydroxy-1-pyrazin-2-ylpyrrolidin-3-yl)methyl]-3-thiophen-2-ylpropanamide
CID 110123769
N-[[(3R)-3-hydroxy-1-pyridin-2-ylpiperidin-3-yl]methyl]-3-thiophen-2-ylpropanamide
CID 124940666
N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 110123987
N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 124957412
N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-3-(5-methylpyrazol-1-yl)propanamide
CID 125018501
N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 124993029
N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-morpholin-4-ylacetamide
CID 124996794
N-[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 110123712
4-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]-4-oxobutanoic acid
CID 124963417
N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 124989158
N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methyl-2-thiophen-2-ylacetamide
CID 110123853

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-3-thiophen-2-ylpropanamide (CID 124983232) is N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-3-thiophen-2-ylpropanamide is O=C(CCc1cccs1)NC[C@]1(O)CCN(c2ncccn2)C1.
What is the InChIKey of N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-3-thiophen-2-ylpropanamide?
The InChIKey is NCKHMUKTNREUGL-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20N4O2S/c21-14(5-4-13-3-1-10-23-13)19-11-16(22)6-9-20(12-16)15-17-7-2-8-18-15/h1-3,7-8,10,22H,4-6,9,11-12H2,(H,19,21)/t16-/m1/s1.
What are the key properties of N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-3-thiophen-2-ylpropanamide?
N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-3-thiophen-2-ylpropanamide has a molecular weight of 332.43 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 124983232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).