(3S)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-1,9-dihydroxy-2,3-dimethyl-3,4-dihydro-1H-pyrazino[1,2-c]pyrimidin-8-one

C23H31N3O4 — CID 130452463

IUPAC(3S)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-1,9-dihydroxy-2,3-dimethyl-3,4-dihydro-1H-pyrazino[1,2-c]pyrimidin-8-one
SMILESCc1cc(C)cc(C2(C(O)c3nc(=O)c(O)c4n3C[C@H](C)N(C)C4O)CCCC2)c1
InChIInChI=1S/C23H31N3O4/c1-13-9-14(2)11-16(10-13)23(7-5-6-8-23)19(28)20-24-21(29)18(27)17-22(30)25(4)15(3)12-26(17)20/h9-11,15,19,22,27-28,30H,5-8,12H2,1-4H3/t15-,19?,22?/m0/s1
InChIKeyIRQRKUIDKSHWSM-KATGSKEPSA-N
MW413.52 g/mol
LogP2.44
Rot. Bonds3

About (3S)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-1,9-dihydroxy-2,3-dimethyl-3,4-dihydro-1H-pyrazino[1,2-c]pyrimidin-8-one

(3S)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-1,9-dihydroxy-2,3-dimethyl-3,4-dihydro-1H-pyrazino[1,2-c]pyrimidin-8-one (PubChem CID 130452463) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is (3S)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-1,9-dihydroxy-2,3-dimethyl-3,4-dihydro-1H-pyrazino[1,2-c]pyrimidin-8-one.

Molecular Properties

Compound Name(3S)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-1,9-dihydroxy-2,3-dimethyl-3,4-dihydro-1H-pyrazino[1,2-c]pyrimidin-8-one
PubChem CID130452463
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name(3S)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-1,9-dihydroxy-2,3-dimethyl-3,4-dihydro-1H-pyrazino[1,2-c]pyrimidin-8-one
SMILESCc1cc(C)cc(C2(C(O)c3nc(=O)c(O)c4n3C[C@H](C)N(C)C4O)CCCC2)c1
InChIInChI=1S/C23H31N3O4/c1-13-9-14(2)11-16(10-13)23(7-5-6-8-23)19(28)20-24-21(29)18(27)17-22(30)25(4)15(3)12-26(17)20/h9-11,15,19,22,27-28,30H,5-8,12H2,1-4H3/t15-,19?,22?/m0/s1
InChIKeyIRQRKUIDKSHWSM-KATGSKEPSA-N
XLogP2.44
TPSA98.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-1,9-dihydroxy-2,3-dimethyl-3,4-dihydro-1H-pyrazino[1,2-c]pyrimidin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-1,9-dihydroxy-2,3-dimethyl-3,4-dihydro-1H-pyrazino[1,2-c]pyrimidin-8-one?
The IUPAC name of (3S)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-1,9-dihydroxy-2,3-dimethyl-3,4-dihydro-1H-pyrazino[1,2-c]pyrimidin-8-one (CID 130452463) is (3S)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-1,9-dihydroxy-2,3-dimethyl-3,4-dihydro-1H-pyrazino[1,2-c]pyrimidin-8-one.
What is the SMILES notation for (3S)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-1,9-dihydroxy-2,3-dimethyl-3,4-dihydro-1H-pyrazino[1,2-c]pyrimidin-8-one?
The canonical SMILES for (3S)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-1,9-dihydroxy-2,3-dimethyl-3,4-dihydro-1H-pyrazino[1,2-c]pyrimidin-8-one is Cc1cc(C)cc(C2(C(O)c3nc(=O)c(O)c4n3C[C@H](C)N(C)C4O)CCCC2)c1.
What is the InChIKey of (3S)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-1,9-dihydroxy-2,3-dimethyl-3,4-dihydro-1H-pyrazino[1,2-c]pyrimidin-8-one?
The InChIKey is IRQRKUIDKSHWSM-KATGSKEPSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-13-9-14(2)11-16(10-13)23(7-5-6-8-23)19(28)20-24-21(29)18(27)17-22(30)25(4)15(3)12-26(17)20/h9-11,15,19,22,27-28,30H,5-8,12H2,1-4H3/t15-,19?,22?/m0/s1.
What are the key properties of (3S)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-1,9-dihydroxy-2,3-dimethyl-3,4-dihydro-1H-pyrazino[1,2-c]pyrimidin-8-one?
(3S)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-1,9-dihydroxy-2,3-dimethyl-3,4-dihydro-1H-pyrazino[1,2-c]pyrimidin-8-one has a molecular weight of 413.52 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-1,9-dihydroxy-2,3-dimethyl-3,4-dihydro-1H-pyrazino[1,2-c]pyrimidin-8-one is sourced from PubChem (CID 130452463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).