(4aR,8aR)-2-(3-methylsulfanylpropyl)-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol

C16H26N4OS — CID 72876577

IUPAC(4aR,8aR)-2-(3-methylsulfanylpropyl)-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
SMILESCSCCCN1CC[C@@]2(O)CCN(c3ncccn3)C[C@H]2C1
InChIInChI=1S/C16H26N4OS/c1-22-11-3-8-19-9-4-16(21)5-10-20(13-14(16)12-19)15-17-6-2-7-18-15/h2,6-7,14,21H,3-5,8-13H2,1H3/t14-,16-/m1/s1
InChIKeyABTYYVXFWDJOIK-GDBMZVCRSA-N
MW322.48 g/mol
LogP1.49
Rot. Bonds5

About (4aR,8aR)-2-(3-methylsulfanylpropyl)-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol

(4aR,8aR)-2-(3-methylsulfanylpropyl)-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol (PubChem CID 72876577) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is (4aR,8aR)-2-(3-methylsulfanylpropyl)-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol.

Molecular Properties

Compound Name(4aR,8aR)-2-(3-methylsulfanylpropyl)-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
PubChem CID72876577
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name(4aR,8aR)-2-(3-methylsulfanylpropyl)-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
SMILESCSCCCN1CC[C@@]2(O)CCN(c3ncccn3)C[C@H]2C1
InChIInChI=1S/C16H26N4OS/c1-22-11-3-8-19-9-4-16(21)5-10-20(13-14(16)12-19)15-17-6-2-7-18-15/h2,6-7,14,21H,3-5,8-13H2,1H3/t14-,16-/m1/s1
InChIKeyABTYYVXFWDJOIK-GDBMZVCRSA-N
XLogP1.49
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4aR*,8aR*)-2-(2-aminopyrimidin-4-yl)-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol
CID 72867402
(4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-pyrimidin-2-yloctahydro-2,7-naphthyridine-2(1H)-sulfonamide
CID 72932971
(4aR*,8aR*)-2-acetyl-7-{[2-(butylthio)pyrimidin-5-yl]methyl}octahydro-2,7-naphthyridin-4a(2H)-ol
CID 72890906
Ethane;1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]piperidin-4-ol
CID 171069995
2-[4-[(3S)-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine
CID 42392407
2-[4-[(3R)-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine
CID 42392409
2-(4-{1-[3-(Methylthio)propyl]-3-pyrrolidinyl}-1-piperidinyl)pyrimidine
CID 45185124
(4aR*,8aR*)-2-(methylsulfonyl)-7-pyrimidin-2-yloctahydro-2,7-naphthyridin-4a(2H)-ol
CID 72837121
(4aS*,8aS*)-2-pyrimidin-2-yloctahydro-2,7-naphthyridin-4a(2H)-ol
CID 72857802
(4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-(2-methylpyrimidin-4-yl)octahydro-2,7-naphthyridine-2(1H)-sulfonamide
CID 72858725
(3R*,4S*)-3,4-dimethyl-1-{[2-(1-piperidinyl)-5-pyrimidinyl]methyl}-4-piperidinol
CID 72910385
(4aS,8aS)-7-(2-methylpyrimidin-4-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
CID 86283028

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-2-(3-methylsulfanylpropyl)-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The IUPAC name of (4aR,8aR)-2-(3-methylsulfanylpropyl)-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol (CID 72876577) is (4aR,8aR)-2-(3-methylsulfanylpropyl)-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol.
What is the SMILES notation for (4aR,8aR)-2-(3-methylsulfanylpropyl)-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The canonical SMILES for (4aR,8aR)-2-(3-methylsulfanylpropyl)-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol is CSCCCN1CC[C@@]2(O)CCN(c3ncccn3)C[C@H]2C1.
What is the InChIKey of (4aR,8aR)-2-(3-methylsulfanylpropyl)-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The InChIKey is ABTYYVXFWDJOIK-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-22-11-3-8-19-9-4-16(21)5-10-20(13-14(16)12-19)15-17-6-2-7-18-15/h2,6-7,14,21H,3-5,8-13H2,1H3/t14-,16-/m1/s1.
What are the key properties of (4aR,8aR)-2-(3-methylsulfanylpropyl)-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
(4aR,8aR)-2-(3-methylsulfanylpropyl)-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol has a molecular weight of 322.48 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-2-(3-methylsulfanylpropyl)-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol is sourced from PubChem (CID 72876577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).