(4aS,8aS)-7-pyrimidin-2-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol

C12H18N4O — CID 72857802

IUPAC(4aS,8aS)-7-pyrimidin-2-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
SMILESO[C@]12CCNC[C@H]1CN(c1ncccn1)CC2
InChIInChI=1S/C12H18N4O/c17-12-2-6-13-8-10(12)9-16(7-3-12)11-14-4-1-5-15-11/h1,4-5,10,13,17H,2-3,6-9H2/t10-,12-/m0/s1
InChIKeyMKDUJUOOYUCUBE-JQWIXIFHSA-N
MW234.30 g/mol
LogP0.03
Rot. Bonds1

About (4aS,8aS)-7-pyrimidin-2-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol

(4aS,8aS)-7-pyrimidin-2-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol (PubChem CID 72857802) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is (4aS,8aS)-7-pyrimidin-2-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol.

Molecular Properties

Compound Name(4aS,8aS)-7-pyrimidin-2-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
PubChem CID72857802
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name(4aS,8aS)-7-pyrimidin-2-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
SMILESO[C@]12CCNC[C@H]1CN(c1ncccn1)CC2
InChIInChI=1S/C12H18N4O/c17-12-2-6-13-8-10(12)9-16(7-3-12)11-14-4-1-5-15-11/h1,4-5,10,13,17H,2-3,6-9H2/t10-,12-/m0/s1
InChIKeyMKDUJUOOYUCUBE-JQWIXIFHSA-N
XLogP0.03
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-pyrimidin-2-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The IUPAC name of (4aS,8aS)-7-pyrimidin-2-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol (CID 72857802) is (4aS,8aS)-7-pyrimidin-2-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol.
What is the SMILES notation for (4aS,8aS)-7-pyrimidin-2-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The canonical SMILES for (4aS,8aS)-7-pyrimidin-2-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol is O[C@]12CCNC[C@H]1CN(c1ncccn1)CC2.
What is the InChIKey of (4aS,8aS)-7-pyrimidin-2-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The InChIKey is MKDUJUOOYUCUBE-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H18N4O/c17-12-2-6-13-8-10(12)9-16(7-3-12)11-14-4-1-5-15-11/h1,4-5,10,13,17H,2-3,6-9H2/t10-,12-/m0/s1.
What are the key properties of (4aS,8aS)-7-pyrimidin-2-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
(4aS,8aS)-7-pyrimidin-2-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol has a molecular weight of 234.30 g/mol, XLogP of 0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-pyrimidin-2-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol is sourced from PubChem (CID 72857802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).