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

C13H20N4O3S — CID 72837121

IUPAC(4aR,8aR)-2-methylsulfonyl-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
SMILESCS(=O)(=O)N1CC[C@]2(O)CCN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C13H20N4O3S/c1-21(19,20)17-8-4-13(18)3-7-16(9-11(13)10-17)12-14-5-2-6-15-12/h2,5-6,11,18H,3-4,7-10H2,1H3/t11-,13-/m1/s1
InChIKeyYBFUVXQTUBADEL-DGCLKSJQSA-N
MW312.39 g/mol
LogP-0.30
Rot. Bonds2

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

(4aR,8aR)-2-methylsulfonyl-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol (PubChem CID 72837121) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is (4aR,8aR)-2-methylsulfonyl-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol.

Molecular Properties

Compound Name(4aR,8aR)-2-methylsulfonyl-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
PubChem CID72837121
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC Name(4aR,8aR)-2-methylsulfonyl-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
SMILESCS(=O)(=O)N1CC[C@]2(O)CCN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C13H20N4O3S/c1-21(19,20)17-8-4-13(18)3-7-16(9-11(13)10-17)12-14-5-2-6-15-12/h2,5-6,11,18H,3-4,7-10H2,1H3/t11-,13-/m1/s1
InChIKeyYBFUVXQTUBADEL-DGCLKSJQSA-N
XLogP-0.30
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-2-methylsulfonyl-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The IUPAC name of (4aR,8aR)-2-methylsulfonyl-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol (CID 72837121) is (4aR,8aR)-2-methylsulfonyl-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-methylsulfonyl-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The canonical SMILES for (4aR,8aR)-2-methylsulfonyl-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol is CS(=O)(=O)N1CC[C@]2(O)CCN(c3ncccn3)C[C@@H]2C1.
What is the InChIKey of (4aR,8aR)-2-methylsulfonyl-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The InChIKey is YBFUVXQTUBADEL-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-21(19,20)17-8-4-13(18)3-7-16(9-11(13)10-17)12-14-5-2-6-15-12/h2,5-6,11,18H,3-4,7-10H2,1H3/t11-,13-/m1/s1.
What are the key properties of (4aR,8aR)-2-methylsulfonyl-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
(4aR,8aR)-2-methylsulfonyl-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol has a molecular weight of 312.39 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-2-methylsulfonyl-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol is sourced from PubChem (CID 72837121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).