(4aS,8aR)-6-(2-amino-6-methoxypyrimidin-4-yl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C16H25N5O2 — CID 56885277

IUPAC(4aS,8aR)-6-(2-amino-6-methoxypyrimidin-4-yl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCN1C(=O)CC[C@H]2CN(c3cc(OC)nc(N)n3)CC[C@H]21
InChIInChI=1S/C16H25N5O2/c1-3-7-21-12-6-8-20(10-11(12)4-5-15(21)22)13-9-14(23-2)19-16(17)18-13/h9,11-12H,3-8,10H2,1-2H3,(H2,17,18,19)/t11-,12+/m0/s1
InChIKeyPBNVIZRJKGAUCC-NWDGAFQWSA-N
MW319.41 g/mol
LogP1.29
Rot. Bonds4

About (4aS,8aR)-6-(2-amino-6-methoxypyrimidin-4-yl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-(2-amino-6-methoxypyrimidin-4-yl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56885277) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is (4aS,8aR)-6-(2-amino-6-methoxypyrimidin-4-yl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(2-amino-6-methoxypyrimidin-4-yl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56885277
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name(4aS,8aR)-6-(2-amino-6-methoxypyrimidin-4-yl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCN1C(=O)CC[C@H]2CN(c3cc(OC)nc(N)n3)CC[C@H]21
InChIInChI=1S/C16H25N5O2/c1-3-7-21-12-6-8-20(10-11(12)4-5-15(21)22)13-9-14(23-2)19-16(17)18-13/h9,11-12H,3-8,10H2,1-2H3,(H2,17,18,19)/t11-,12+/m0/s1
InChIKeyPBNVIZRJKGAUCC-NWDGAFQWSA-N
XLogP1.29
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,8aR)-6-(2-amino-6-methoxypyrimidin-4-yl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(2-amino-6-methoxypyrimidin-4-yl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(2-amino-6-methoxypyrimidin-4-yl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56885277) is (4aS,8aR)-6-(2-amino-6-methoxypyrimidin-4-yl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-(2-amino-6-methoxypyrimidin-4-yl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(2-amino-6-methoxypyrimidin-4-yl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCN1C(=O)CC[C@H]2CN(c3cc(OC)nc(N)n3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-(2-amino-6-methoxypyrimidin-4-yl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is PBNVIZRJKGAUCC-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-3-7-21-12-6-8-20(10-11(12)4-5-15(21)22)13-9-14(23-2)19-16(17)18-13/h9,11-12H,3-8,10H2,1-2H3,(H2,17,18,19)/t11-,12+/m0/s1.
What are the key properties of (4aS,8aR)-6-(2-amino-6-methoxypyrimidin-4-yl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(2-amino-6-methoxypyrimidin-4-yl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 319.41 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(2-amino-6-methoxypyrimidin-4-yl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56885277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).