(3aS,6aR)-5-(2-amino-6-methylpyrimidin-4-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C19H22FN5O2 — CID 25377344

IUPAC(3aS,6aR)-5-(2-amino-6-methylpyrimidin-4-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCc1cc(N2C[C@H]3OC(=O)N(CCCc4ccc(F)cc4)[C@H]3C2)nc(N)n1
InChIInChI=1S/C19H22FN5O2/c1-12-9-17(23-18(21)22-12)24-10-15-16(11-24)27-19(26)25(15)8-2-3-13-4-6-14(20)7-5-13/h4-7,9,15-16H,2-3,8,10-11H2,1H3,(H2,21,22,23)/t15-,16+/m0/s1
InChIKeyNUFCCQKCFCJMCD-JKSUJKDBSA-N
MW371.42 g/mol
LogP2.15
Rot. Bonds5

About (3aS,6aR)-5-(2-amino-6-methylpyrimidin-4-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aS,6aR)-5-(2-amino-6-methylpyrimidin-4-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 25377344) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is (3aS,6aR)-5-(2-amino-6-methylpyrimidin-4-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-5-(2-amino-6-methylpyrimidin-4-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID25377344
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name(3aS,6aR)-5-(2-amino-6-methylpyrimidin-4-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCc1cc(N2C[C@H]3OC(=O)N(CCCc4ccc(F)cc4)[C@H]3C2)nc(N)n1
InChIInChI=1S/C19H22FN5O2/c1-12-9-17(23-18(21)22-12)24-10-15-16(11-24)27-19(26)25(15)8-2-3-13-4-6-14(20)7-5-13/h4-7,9,15-16H,2-3,8,10-11H2,1H3,(H2,21,22,23)/t15-,16+/m0/s1
InChIKeyNUFCCQKCFCJMCD-JKSUJKDBSA-N
XLogP2.15
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-5-(2-amino-6-methylpyrimidin-4-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(2-amino-6-methylpyrimidin-4-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-5-(2-amino-6-methylpyrimidin-4-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 25377344) is (3aS,6aR)-5-(2-amino-6-methylpyrimidin-4-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-5-(2-amino-6-methylpyrimidin-4-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-5-(2-amino-6-methylpyrimidin-4-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is Cc1cc(N2C[C@H]3OC(=O)N(CCCc4ccc(F)cc4)[C@H]3C2)nc(N)n1.
What is the InChIKey of (3aS,6aR)-5-(2-amino-6-methylpyrimidin-4-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is NUFCCQKCFCJMCD-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H22FN5O2/c1-12-9-17(23-18(21)22-12)24-10-15-16(11-24)27-19(26)25(15)8-2-3-13-4-6-14(20)7-5-13/h4-7,9,15-16H,2-3,8,10-11H2,1H3,(H2,21,22,23)/t15-,16+/m0/s1.
What are the key properties of (3aS,6aR)-5-(2-amino-6-methylpyrimidin-4-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-5-(2-amino-6-methylpyrimidin-4-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 371.42 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(2-amino-6-methylpyrimidin-4-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 25377344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).