7-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidine

C17H17ClN4O — CID 97136163

IUPAC7-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidine
SMILESCc1nc(N2CC[C@@H](c3ccccc3Cl)C2)c2nc(C)oc2n1
InChIInChI=1S/C17H17ClN4O/c1-10-19-16(15-17(20-10)23-11(2)21-15)22-8-7-12(9-22)13-5-3-4-6-14(13)18/h3-6,12H,7-9H2,1-2H3/t12-/m1/s1
InChIKeyJDROQRBJLBFAEG-GFCCVEGCSA-N
MW328.80 g/mol
LogP3.88
Rot. Bonds2

About 7-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidine

7-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidine (PubChem CID 97136163) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 7-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name7-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidine
PubChem CID97136163
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name7-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidine
SMILESCc1nc(N2CC[C@@H](c3ccccc3Cl)C2)c2nc(C)oc2n1
InChIInChI=1S/C17H17ClN4O/c1-10-19-16(15-17(20-10)23-11(2)21-15)22-8-7-12(9-22)13-5-3-4-6-14(13)18/h3-6,12H,7-9H2,1-2H3/t12-/m1/s1
InChIKeyJDROQRBJLBFAEG-GFCCVEGCSA-N
XLogP3.88
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidine?
The IUPAC name of 7-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidine (CID 97136163) is 7-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidine.
What is the SMILES notation for 7-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidine?
The canonical SMILES for 7-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidine is Cc1nc(N2CC[C@@H](c3ccccc3Cl)C2)c2nc(C)oc2n1.
What is the InChIKey of 7-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidine?
The InChIKey is JDROQRBJLBFAEG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17ClN4O/c1-10-19-16(15-17(20-10)23-11(2)21-15)22-8-7-12(9-22)13-5-3-4-6-14(13)18/h3-6,12H,7-9H2,1-2H3/t12-/m1/s1.
What are the key properties of 7-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidine?
7-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidine has a molecular weight of 328.80 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidine is sourced from PubChem (CID 97136163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).