(4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C19H30N4OS — CID 70713237

IUPAC(4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCSc1nc(C)cc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCC(C)C)C2)n1
InChIInChI=1S/C19H30N4OS/c1-13(2)7-10-23-16-8-9-22(12-15(16)5-6-18(23)24)17-11-14(3)20-19(21-17)25-4/h11,13,15-16H,5-10,12H2,1-4H3/t15-,16+/m0/s1
InChIKeyLJEQNMULAYYTRG-JKSUJKDBSA-N
MW362.54 g/mol
LogP3.37
Rot. Bonds5

About (4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70713237) has the molecular formula C19H30N4OS and a molecular weight of 362.54 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70713237
Molecular FormulaC19H30N4OS
Molecular Weight362.54 g/mol
Exact Mass362.21
IUPAC Name(4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCSc1nc(C)cc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCC(C)C)C2)n1
InChIInChI=1S/C19H30N4OS/c1-13(2)7-10-23-16-8-9-22(12-15(16)5-6-18(23)24)17-11-14(3)20-19(21-17)25-4/h11,13,15-16H,5-10,12H2,1-4H3/t15-,16+/m0/s1
InChIKeyLJEQNMULAYYTRG-JKSUJKDBSA-N
XLogP3.37
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

N-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 172880710
(4aS,8aR)-1-(2-methylpropyl)-6-pyridin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70715897
2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 56895240
(4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56902305
(4aS,8aR)-1-(3-methylbutyl)-6-(2-pyrimidin-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56882598
1-cyclopropyl-6-(6-ethyl-2-methylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133461987
(4aS,8aR)-6-(5-ethylpyrimidin-2-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56918896
1,1,3-trimethyl-3-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]urea
CID 166603402
4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-2-methylsulfanylpyrimidine
CID 171327993
(4aS,8aR)-1-(3-methylbutyl)-6-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70718438
(4aS,8aR)-1-(3-methylbutyl)-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70775612
(4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164639364

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70713237) is (4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CSc1nc(C)cc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCC(C)C)C2)n1.
What is the InChIKey of (4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is LJEQNMULAYYTRG-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H30N4OS/c1-13(2)7-10-23-16-8-9-22(12-15(16)5-6-18(23)24)17-11-14(3)20-19(21-17)25-4/h11,13,15-16H,5-10,12H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 362.54 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70713237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).