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

C16H16N4O2 — CID 72712537

IUPAC(3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-amine
SMILESNC1=N[C@@]2(c3cccc(-c4cncnc4)c3)CCOC[C@H]2O1
InChIInChI=1S/C16H16N4O2/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/h1-3,6-8,10,14H,4-5,9H2,(H2,17,20)/t14-,16-/m1/s1
InChIKeyQBOAOWFKBWILHE-GDBMZVCRSA-N
MW296.33 g/mol
LogP1.47
Rot. Bonds2

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

(3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-amine (PubChem CID 72712537) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is (3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-amine.

Molecular Properties

Compound Name(3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-amine
PubChem CID72712537
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name(3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-amine
SMILESNC1=N[C@@]2(c3cccc(-c4cncnc4)c3)CCOC[C@H]2O1
InChIInChI=1S/C16H16N4O2/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/h1-3,6-8,10,14H,4-5,9H2,(H2,17,20)/t14-,16-/m1/s1
InChIKeyQBOAOWFKBWILHE-GDBMZVCRSA-N
XLogP1.47
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 132054828
CID 132054828
CID 132054950
CID 132054950
2,2-dimethyl-6-pyrimidin-5-ylspiro[1,3-dihydronaphthalene-4,4'-5H-1,3-oxazole]-2'-amine
CID 53494150
5-Methyl-5-(3-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 54761047
(4R)-2,2-dimethyl-6-pyrimidin-5-ylspiro[1,3-dihydronaphthalene-4,4'-5H-1,3-oxazole]-2'-amine
CID 66683659
CID 132054712
CID 132054712
CID 132054902
CID 132054902
CID 137638912
CID 137638912
CID 137646591
CID 137646591
4-(2-Fluoro-5-pyrimidin-5-ylphenyl)-4-methyl-1,9-dioxa-3-azaspiro[5.5]undec-2-en-2-amine
CID 89811604
CID 132068789
CID 132068789
(3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-1,2,3a,4,6,7-hexahydropyrano[4,3-d][1,3]oxazol-2-amine
CID 71710913

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-amine?
The IUPAC name of (3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-amine (CID 72712537) is (3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-amine.
What is the SMILES notation for (3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-amine?
The canonical SMILES for (3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-amine is NC1=N[C@@]2(c3cccc(-c4cncnc4)c3)CCOC[C@H]2O1.
What is the InChIKey of (3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-amine?
The InChIKey is QBOAOWFKBWILHE-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H16N4O2/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/h1-3,6-8,10,14H,4-5,9H2,(H2,17,20)/t14-,16-/m1/s1.
What are the key properties of (3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-amine?
(3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-amine has a molecular weight of 296.33 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-amine is sourced from PubChem (CID 72712537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).