(3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-1,2,3a,4,6,7-hexahydropyrano[4,3-d][1,3]oxazol-2-amine

C16H18N4O2 — CID 71710913

IUPAC(3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-1,2,3a,4,6,7-hexahydropyrano[4,3-d][1,3]oxazol-2-amine
SMILESNC1N[C@@]2(c3cccc(-c4cncnc4)c3)CCOC[C@H]2O1
InChIInChI=1S/C16H18N4O2/c17-15-20-16(4-5-21-9-14(16)22-15)13-3-1-2-11(6-13)12-7-18-10-19-8-12/h1-3,6-8,10,14-15,20H,4-5,9,17H2/t14-,15?,16-/m1/s1
InChIKeyVJBPRSPDURKNCD-YTPLPTRZSA-N
MW298.35 g/mol
LogP0.99
Rot. Bonds2

About (3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-1,2,3a,4,6,7-hexahydropyrano[4,3-d][1,3]oxazol-2-amine

(3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-1,2,3a,4,6,7-hexahydropyrano[4,3-d][1,3]oxazol-2-amine (PubChem CID 71710913) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-1,2,3a,4,6,7-hexahydropyrano[4,3-d][1,3]oxazol-2-amine.

Molecular Properties

Compound Name(3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-1,2,3a,4,6,7-hexahydropyrano[4,3-d][1,3]oxazol-2-amine
PubChem CID71710913
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-1,2,3a,4,6,7-hexahydropyrano[4,3-d][1,3]oxazol-2-amine
SMILESNC1N[C@@]2(c3cccc(-c4cncnc4)c3)CCOC[C@H]2O1
InChIInChI=1S/C16H18N4O2/c17-15-20-16(4-5-21-9-14(16)22-15)13-3-1-2-11(6-13)12-7-18-10-19-8-12/h1-3,6-8,10,14-15,20H,4-5,9,17H2/t14-,15?,16-/m1/s1
InChIKeyVJBPRSPDURKNCD-YTPLPTRZSA-N
XLogP0.99
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-1,2,3a,4,6,7-hexahydropyrano[4,3-d][1,3]oxazol-2-amine?
The IUPAC name of (3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-1,2,3a,4,6,7-hexahydropyrano[4,3-d][1,3]oxazol-2-amine (CID 71710913) is (3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-1,2,3a,4,6,7-hexahydropyrano[4,3-d][1,3]oxazol-2-amine.
What is the SMILES notation for (3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-1,2,3a,4,6,7-hexahydropyrano[4,3-d][1,3]oxazol-2-amine?
The canonical SMILES for (3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-1,2,3a,4,6,7-hexahydropyrano[4,3-d][1,3]oxazol-2-amine is NC1N[C@@]2(c3cccc(-c4cncnc4)c3)CCOC[C@H]2O1.
What is the InChIKey of (3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-1,2,3a,4,6,7-hexahydropyrano[4,3-d][1,3]oxazol-2-amine?
The InChIKey is VJBPRSPDURKNCD-YTPLPTRZSA-N. The full InChI is InChI=1S/C16H18N4O2/c17-15-20-16(4-5-21-9-14(16)22-15)13-3-1-2-11(6-13)12-7-18-10-19-8-12/h1-3,6-8,10,14-15,20H,4-5,9,17H2/t14-,15?,16-/m1/s1.
What are the key properties of (3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-1,2,3a,4,6,7-hexahydropyrano[4,3-d][1,3]oxazol-2-amine?
(3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-1,2,3a,4,6,7-hexahydropyrano[4,3-d][1,3]oxazol-2-amine has a molecular weight of 298.35 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-1,2,3a,4,6,7-hexahydropyrano[4,3-d][1,3]oxazol-2-amine is sourced from PubChem (CID 71710913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).