3-[(3S)-1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

C17H18N6O3 — CID 100755211

IUPAC3-[(3S)-1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCc1ncn(CC(=O)N2CC[C@H](Oc3nccnc3C#N)C2)c(=O)c1C
InChIInChI=1S/C17H18N6O3/c1-11-12(2)21-10-23(17(11)25)9-15(24)22-6-3-13(8-22)26-16-14(7-18)19-4-5-20-16/h4-5,10,13H,3,6,8-9H2,1-2H3/t13-/m0/s1
InChIKeyTUSFXWBDJYLPLL-ZDUSSCGKSA-N
MW354.37 g/mol
LogP0.20
Rot. Bonds4

About 3-[(3S)-1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

3-[(3S)-1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 100755211) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-[(3S)-1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3S)-1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID100755211
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name3-[(3S)-1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCc1ncn(CC(=O)N2CC[C@H](Oc3nccnc3C#N)C2)c(=O)c1C
InChIInChI=1S/C17H18N6O3/c1-11-12(2)21-10-23(17(11)25)9-15(24)22-6-3-13(8-22)26-16-14(7-18)19-4-5-20-16/h4-5,10,13H,3,6,8-9H2,1-2H3/t13-/m0/s1
InChIKeyTUSFXWBDJYLPLL-ZDUSSCGKSA-N
XLogP0.20
TPSA114.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-[(3R)-3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
CID 100654793
3-(1-propanoylpyrrolidin-3-yl)oxypyrazine-2-carbonitrile
CID 90636478
5,6-dimethyl-3-[2-oxo-2-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethyl]pyrimidin-4-one
CID 121150592
3-(1-butanoylpyrrolidin-3-yl)oxypyrazine-2-carbonitrile
CID 90636477
N-[2-[(3R)-3-(3-cyanopyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 100755123
2-[1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252469
3-[1-(2-pyrrol-1-ylacetyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 91628030
3-[(3S)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100755951
3-[(3R)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100755756
3-[1-[3-(3-methylphenyl)propanoyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636679
3-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636451
5,6-dimethyl-3-[2-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]pyrimidin-4-one
CID 100642595

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[(3S)-1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (CID 100755211) is 3-[(3S)-1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(3S)-1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[(3S)-1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is Cc1ncn(CC(=O)N2CC[C@H](Oc3nccnc3C#N)C2)c(=O)c1C.
What is the InChIKey of 3-[(3S)-1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is TUSFXWBDJYLPLL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-11-12(2)21-10-23(17(11)25)9-15(24)22-6-3-13(8-22)26-16-14(7-18)19-4-5-20-16/h4-5,10,13H,3,6,8-9H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-[(3S)-1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
3-[(3S)-1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 354.37 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 100755211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).