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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Related Compounds

3-(2,2-difluoroethylamino)-1-ethylpyrazin-2-one
CID 115407571
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methylamino]pyrazin-2-one
CID 62938803
1-ethyl-3-[(3-hydroxycyclohexyl)methylamino]pyrazin-2-one
CID 113349523
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methylthiophene-3-carboxamide
CID 128994040
1-ethyl-3-(pyridin-4-ylmethylamino)pyrazin-2-one
CID 62940009
1-ethyl-3-[[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methylamino]pyrazin-2-one
CID 129474522
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-2-(1-hydroxycyclopentyl)acetamide
CID 128993556
(2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-6-methylhept-5-en-2-amine
CID 129344271
1-ethyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one
CID 113327814
2-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile
CID 128967632
1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(furan-3-ylmethyl)urea
CID 128972642
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1-ethylpyrazin-2-one
CID 113451552

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).