3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-[1,2]oxazolo[4,5-d]pyrimidin-7-amine

C18H12Cl2N4O — CID 53004087

IUPAC3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
SMILESClc1ccc(CNc2ncnc3c(-c4ccc(Cl)cc4)noc23)cc1
InChIInChI=1S/C18H12Cl2N4O/c19-13-5-1-11(2-6-13)9-21-18-17-16(22-10-23-18)15(24-25-17)12-3-7-14(20)8-4-12/h1-8,10H,9H2,(H,21,22,23)
InChIKeyXGIMCXNIXRBTQQ-UHFFFAOYSA-N
MW371.23 g/mol
LogP5.20
Rot. Bonds4

About 3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-[1,2]oxazolo[4,5-d]pyrimidin-7-amine

3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-[1,2]oxazolo[4,5-d]pyrimidin-7-amine (PubChem CID 53004087) has the molecular formula C18H12Cl2N4O and a molecular weight of 371.23 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-[1,2]oxazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
PubChem CID53004087
Molecular FormulaC18H12Cl2N4O
Molecular Weight371.23 g/mol
Exact Mass370.04
IUPAC Name3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
SMILESClc1ccc(CNc2ncnc3c(-c4ccc(Cl)cc4)noc23)cc1
InChIInChI=1S/C18H12Cl2N4O/c19-13-5-1-11(2-6-13)9-21-18-17-16(22-10-23-18)15(24-25-17)12-3-7-14(20)8-4-12/h1-8,10H,9H2,(H,21,22,23)
InChIKeyXGIMCXNIXRBTQQ-UHFFFAOYSA-N
XLogP5.20
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.23
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
CID 53032717
3-(4-chlorophenyl)-N-(2-phenylethyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
CID 53053212
N-[(4-chlorophenyl)methyl]-5-ethyl-3-(4-methylphenyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
CID 53053235
5-methyl-3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
CID 53004098
N-[(4-chlorophenyl)methyl]-3-(3,5-difluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 46359470
3-(4-methylphenyl)-N-[(2R)-2-phenylpropyl]-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
CID 95064102
N-(3-chlorophenyl)-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
CID 53053136
3-phenyl-N-(2-phenylpropyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
CID 53209732
7-chloro-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidine
CID 53213185
5-ethyl-N-[(4-methylphenyl)methyl]-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
CID 53053276
4-N-[(4-chlorophenyl)methyl]-6-N-ethyl-5-methylpyrimidine-4,6-diamine
CID 80765162
N-[(4-chlorophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-amine
CID 102686195

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-[1,2]oxazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-[1,2]oxazolo[4,5-d]pyrimidin-7-amine (CID 53004087) is 3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-[1,2]oxazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-[1,2]oxazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-[1,2]oxazolo[4,5-d]pyrimidin-7-amine is Clc1ccc(CNc2ncnc3c(-c4ccc(Cl)cc4)noc23)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-[1,2]oxazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is XGIMCXNIXRBTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O/c19-13-5-1-11(2-6-13)9-21-18-17-16(22-10-23-18)15(24-25-17)12-3-7-14(20)8-4-12/h1-8,10H,9H2,(H,21,22,23).
What are the key properties of 3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-[1,2]oxazolo[4,5-d]pyrimidin-7-amine?
3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-[1,2]oxazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 371.23 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-[1,2]oxazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 53004087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).