N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C18H23N5O3 — CID 124942934

IUPACN-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCN(C[C@]1(O)CCN(c2ncccn2)C1)C(=O)c1noc2c1CCCC2
InChIInChI=1S/C18H23N5O3/c1-22(16(24)15-13-5-2-3-6-14(13)26-21-15)11-18(25)7-10-23(12-18)17-19-8-4-9-20-17/h4,8-9,25H,2-3,5-7,10-12H2,1H3/t18-/m1/s1
InChIKeyAYUYFGNGZJCDJR-GOSISDBHSA-N
MW357.41 g/mol
LogP1.06
Rot. Bonds4

About N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 124942934) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID124942934
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC NameN-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCN(C[C@]1(O)CCN(c2ncccn2)C1)C(=O)c1noc2c1CCCC2
InChIInChI=1S/C18H23N5O3/c1-22(16(24)15-13-5-2-3-6-14(13)26-21-15)11-18(25)7-10-23(12-18)17-19-8-4-9-20-17/h4,8-9,25H,2-3,5-7,10-12H2,1H3/t18-/m1/s1
InChIKeyAYUYFGNGZJCDJR-GOSISDBHSA-N
XLogP1.06
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide with MolForge

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Related Compounds

N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 124964290
N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N,3-dimethylpyridine-2-carboxamide
CID 124943331
N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 124947808
N-[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 110123631
N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N,2-dimethyl-1,3-oxazole-4-carboxamide
CID 124944697
N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N,5-dimethylthiophene-2-carboxamide
CID 124966338
N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 110123894
N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methyl-2-(methylamino)acetamide
CID 110123986
N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-methoxy-N-methylpyridine-3-carboxamide
CID 124991397
N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methyl-2-thiophen-2-ylacetamide
CID 110123853
N-[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl]-N,6-dimethylpyridine-2-carboxamide
CID 110123702
N-[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl]-N-methylpyrimidine-4-carboxamide
CID 110123706

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 124942934) is N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CN(C[C@]1(O)CCN(c2ncccn2)C1)C(=O)c1noc2c1CCCC2.
What is the InChIKey of N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is AYUYFGNGZJCDJR-GOSISDBHSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-22(16(24)15-13-5-2-3-6-14(13)26-21-15)11-18(25)7-10-23(12-18)17-19-8-4-9-20-17/h4,8-9,25H,2-3,5-7,10-12H2,1H3/t18-/m1/s1.
What are the key properties of N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 124942934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).