4-ethyl-5-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one

C18H27N7O2 — CID 95209992

IUPAC4-ethyl-5-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(c3nccc(N4CC[C@@H](O)C4)n3)CC2)nn(C)c1=O
InChIInChI=1S/C18H27N7O2/c1-3-25-16(21-22(2)18(25)27)13-5-9-23(10-6-13)17-19-8-4-15(20-17)24-11-7-14(26)12-24/h4,8,13-14,26H,3,5-7,9-12H2,1-2H3/t14-/m1/s1
InChIKeyBIDIGFZAOATODK-CQSZACIVSA-N
MW373.46 g/mol
LogP0.35
Rot. Bonds4

About 4-ethyl-5-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one

4-ethyl-5-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 95209992) has the molecular formula C18H27N7O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-ethyl-5-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID95209992
Molecular FormulaC18H27N7O2
Molecular Weight373.46 g/mol
Exact Mass373.22
IUPAC Name4-ethyl-5-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(c3nccc(N4CC[C@@H](O)C4)n3)CC2)nn(C)c1=O
InChIInChI=1S/C18H27N7O2/c1-3-25-16(21-22(2)18(25)27)13-5-9-23(10-6-13)17-19-8-4-15(20-17)24-11-7-14(26)12-24/h4,8,13-14,26H,3,5-7,9-12H2,1-2H3/t14-/m1/s1
InChIKeyBIDIGFZAOATODK-CQSZACIVSA-N
XLogP0.35
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-ethyl-5-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 50982280
3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 56703752
(3R)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 95137462
(3R)-1-[2-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 95128882
4-(4-chlorophenyl)-1-[4-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-ol
CID 95128012
1-[2-(3-pyridin-3-ylazetidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 56897191
2-[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperazin-1-yl]-N-phenylacetamide
CID 95124915
1'-[4-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 96579260
4-ethyl-2-methyl-5-[(3R)-1-quinolin-2-ylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 95221633
4-[4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzoic acid
CID 135109084
(3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol
CID 95131017
1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 56893416

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (CID 95209992) is 4-ethyl-5-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is CCn1c(C2CCN(c3nccc(N4CC[C@@H](O)C4)n3)CC2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-5-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is BIDIGFZAOATODK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H27N7O2/c1-3-25-16(21-22(2)18(25)27)13-5-9-23(10-6-13)17-19-8-4-15(20-17)24-11-7-14(26)12-24/h4,8,13-14,26H,3,5-7,9-12H2,1-2H3/t14-/m1/s1.
What are the key properties of 4-ethyl-5-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
4-ethyl-5-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 373.46 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 95209992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).