(4aR,7aS)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one

C14H19FN4O — CID 120916619

IUPAC(4aR,7aS)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
SMILESCCc1ncnc(N2CCC[C@H]3C(=O)N(C)C[C@H]32)c1F
InChIInChI=1S/C14H19FN4O/c1-3-10-12(15)13(17-8-16-10)19-6-4-5-9-11(19)7-18(2)14(9)20/h8-9,11H,3-7H2,1-2H3/t9-,11-/m1/s1
InChIKeyMRMXETFOQIWLGH-MWLCHTKSSA-N
MW278.33 g/mol
LogP1.24
Rot. Bonds2

About (4aR,7aS)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one

(4aR,7aS)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 120916619) has the molecular formula C14H19FN4O and a molecular weight of 278.33 g/mol. Its IUPAC name is (4aR,7aS)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aR,7aS)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
PubChem CID120916619
Molecular FormulaC14H19FN4O
Molecular Weight278.33 g/mol
Exact Mass278.15
IUPAC Name(4aR,7aS)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
SMILESCCc1ncnc(N2CCC[C@H]3C(=O)N(C)C[C@H]32)c1F
InChIInChI=1S/C14H19FN4O/c1-3-10-12(15)13(17-8-16-10)19-6-4-5-9-11(19)7-18(2)14(9)20/h8-9,11H,3-7H2,1-2H3/t9-,11-/m1/s1
InChIKeyMRMXETFOQIWLGH-MWLCHTKSSA-N
XLogP1.24
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

1-{5H,6H,7H-Cyclopenta[D]pyrimidin-4-YL}piperidine-4-carboxamide
CID 53192847
4-Methyl-8-[2-(pyrrolidin-1-YL)ethyl]-5H,6H,7H,8H-pyrido[2,3-D]pyrimidin-7-one
CID 53193746
4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
CID 70707876
(6S)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97132429
(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 164629934
2-(6-Ethyl-5-fluoropyrimidin-4-YL)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72883936
3-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 72921630
[1-(6-Ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 75470607
Cyclopentyl-[4-[2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethyl]piperazin-1-yl]methanone
CID 75514646
[1-(6-Ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 86781731
(5R)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97197411
(5S)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97197412

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aR,7aS)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one (CID 120916619) is (4aR,7aS)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aR,7aS)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aR,7aS)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one is CCc1ncnc(N2CCC[C@H]3C(=O)N(C)C[C@H]32)c1F.
What is the InChIKey of (4aR,7aS)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is MRMXETFOQIWLGH-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H19FN4O/c1-3-10-12(15)13(17-8-16-10)19-6-4-5-9-11(19)7-18(2)14(9)20/h8-9,11H,3-7H2,1-2H3/t9-,11-/m1/s1.
What are the key properties of (4aR,7aS)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
(4aR,7aS)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 278.33 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 120916619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).