[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-[4-amino-2-(methoxymethyl)pyrimidin-5-yl]methanone

C16H25N5O3 — CID 154782890

IUPAC[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-[4-amino-2-(methoxymethyl)pyrimidin-5-yl]methanone
SMILESCCN1CC[C@H]2OCCN(C(=O)c3cnc(COC)nc3N)[C@H]2C1
InChIInChI=1S/C16H25N5O3/c1-3-20-5-4-13-12(9-20)21(6-7-24-13)16(22)11-8-18-14(10-23-2)19-15(11)17/h8,12-13H,3-7,9-10H2,1-2H3,(H2,17,18,19)/t12-,13+/m0/s1
InChIKeyPHHSTBJTBASPIE-QWHCGFSZSA-N
MW335.41 g/mol
LogP0.14
Rot. Bonds4

About [(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-[4-amino-2-(methoxymethyl)pyrimidin-5-yl]methanone

[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-[4-amino-2-(methoxymethyl)pyrimidin-5-yl]methanone (PubChem CID 154782890) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is [(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-[4-amino-2-(methoxymethyl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-[4-amino-2-(methoxymethyl)pyrimidin-5-yl]methanone
PubChem CID154782890
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-[4-amino-2-(methoxymethyl)pyrimidin-5-yl]methanone
SMILESCCN1CC[C@H]2OCCN(C(=O)c3cnc(COC)nc3N)[C@H]2C1
InChIInChI=1S/C16H25N5O3/c1-3-20-5-4-13-12(9-20)21(6-7-24-13)16(22)11-8-18-14(10-23-2)19-15(11)17/h8,12-13H,3-7,9-10H2,1-2H3,(H2,17,18,19)/t12-,13+/m0/s1
InChIKeyPHHSTBJTBASPIE-QWHCGFSZSA-N
XLogP0.14
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-[4-amino-2-(methoxymethyl)pyrimidin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-[4-amino-2-(methoxymethyl)pyrimidin-5-yl]methanone?
The IUPAC name of [(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-[4-amino-2-(methoxymethyl)pyrimidin-5-yl]methanone (CID 154782890) is [(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-[4-amino-2-(methoxymethyl)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-[4-amino-2-(methoxymethyl)pyrimidin-5-yl]methanone?
The canonical SMILES for [(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-[4-amino-2-(methoxymethyl)pyrimidin-5-yl]methanone is CCN1CC[C@H]2OCCN(C(=O)c3cnc(COC)nc3N)[C@H]2C1.
What is the InChIKey of [(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-[4-amino-2-(methoxymethyl)pyrimidin-5-yl]methanone?
The InChIKey is PHHSTBJTBASPIE-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-3-20-5-4-13-12(9-20)21(6-7-24-13)16(22)11-8-18-14(10-23-2)19-15(11)17/h8,12-13H,3-7,9-10H2,1-2H3,(H2,17,18,19)/t12-,13+/m0/s1.
What are the key properties of [(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-[4-amino-2-(methoxymethyl)pyrimidin-5-yl]methanone?
[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-[4-amino-2-(methoxymethyl)pyrimidin-5-yl]methanone has a molecular weight of 335.41 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-[4-amino-2-(methoxymethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 154782890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).