1-ethyl-3-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazin-2-one

C16H21FN6O — CID 128994551

IUPAC1-ethyl-3-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazin-2-one
SMILESCCn1ccnc(NC[C@@H]2C[C@H](F)CN2Cc2cncnc2)c1=O
InChIInChI=1S/C16H21FN6O/c1-2-22-4-3-20-15(16(22)24)21-8-14-5-13(17)10-23(14)9-12-6-18-11-19-7-12/h3-4,6-7,11,13-14H,2,5,8-10H2,1H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyOBIHCQBBRWGROF-KBPBESRZSA-N
MW332.38 g/mol
LogP1.08
Rot. Bonds6

About 1-ethyl-3-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazin-2-one

1-ethyl-3-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazin-2-one (PubChem CID 128994551) has the molecular formula C16H21FN6O and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-ethyl-3-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazin-2-one.

Molecular Properties

Compound Name1-ethyl-3-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazin-2-one
PubChem CID128994551
Molecular FormulaC16H21FN6O
Molecular Weight332.38 g/mol
Exact Mass332.18
IUPAC Name1-ethyl-3-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazin-2-one
SMILESCCn1ccnc(NC[C@@H]2C[C@H](F)CN2Cc2cncnc2)c1=O
InChIInChI=1S/C16H21FN6O/c1-2-22-4-3-20-15(16(22)24)21-8-14-5-13(17)10-23(14)9-12-6-18-11-19-7-12/h3-4,6-7,11,13-14H,2,5,8-10H2,1H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyOBIHCQBBRWGROF-KBPBESRZSA-N
XLogP1.08
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazin-2-one?
The IUPAC name of 1-ethyl-3-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazin-2-one (CID 128994551) is 1-ethyl-3-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazin-2-one.
What is the SMILES notation for 1-ethyl-3-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazin-2-one?
The canonical SMILES for 1-ethyl-3-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazin-2-one is CCn1ccnc(NC[C@@H]2C[C@H](F)CN2Cc2cncnc2)c1=O.
What is the InChIKey of 1-ethyl-3-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazin-2-one?
The InChIKey is OBIHCQBBRWGROF-KBPBESRZSA-N. The full InChI is InChI=1S/C16H21FN6O/c1-2-22-4-3-20-15(16(22)24)21-8-14-5-13(17)10-23(14)9-12-6-18-11-19-7-12/h3-4,6-7,11,13-14H,2,5,8-10H2,1H3,(H,20,21)/t13-,14-/m0/s1.
What are the key properties of 1-ethyl-3-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazin-2-one?
1-ethyl-3-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazin-2-one has a molecular weight of 332.38 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazin-2-one is sourced from PubChem (CID 128994551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).