(4aS,8aR)-6-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H30N6O2 — CID 70739670

IUPAC(4aS,8aR)-6-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(c3cc(OC(C)C)nc(N)n3)CC[C@H]21
InChIInChI=1S/C18H30N6O2/c1-12(2)26-16-10-15(21-18(19)22-16)23-8-6-14-13(11-23)4-5-17(25)24(14)9-7-20-3/h10,12-14,20H,4-9,11H2,1-3H3,(H2,19,21,22)/t13-,14+/m0/s1
InChIKeyJSPPLQFWVYOVOF-UONOGXRCSA-N
MW362.48 g/mol
LogP0.88
Rot. Bonds6

About (4aS,8aR)-6-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70739670) has the molecular formula C18H30N6O2 and a molecular weight of 362.48 g/mol. Its IUPAC name is (4aS,8aR)-6-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70739670
Molecular FormulaC18H30N6O2
Molecular Weight362.48 g/mol
Exact Mass362.24
IUPAC Name(4aS,8aR)-6-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(c3cc(OC(C)C)nc(N)n3)CC[C@H]21
InChIInChI=1S/C18H30N6O2/c1-12(2)26-16-10-15(21-18(19)22-16)23-8-6-14-13(11-23)4-5-17(25)24(14)9-7-20-3/h10,12-14,20H,4-9,11H2,1-3H3,(H2,19,21,22)/t13-,14+/m0/s1
InChIKeyJSPPLQFWVYOVOF-UONOGXRCSA-N
XLogP0.88
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aS,8aR)-6-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-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-propan-2-yloxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70739670) is (4aS,8aR)-6-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-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-propan-2-yloxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CNCCN1C(=O)CC[C@H]2CN(c3cc(OC(C)C)nc(N)n3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is JSPPLQFWVYOVOF-UONOGXRCSA-N. The full InChI is InChI=1S/C18H30N6O2/c1-12(2)26-16-10-15(21-18(19)22-16)23-8-6-14-13(11-23)4-5-17(25)24(14)9-7-20-3/h10,12-14,20H,4-9,11H2,1-3H3,(H2,19,21,22)/t13-,14+/m0/s1.
What are the key properties of (4aS,8aR)-6-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 362.48 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70739670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).