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

C21H19ClN4O — CID 53053235

IUPACN-[(4-chlorophenyl)methyl]-5-ethyl-3-(4-methylphenyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
SMILESCCc1nc(NCc2ccc(Cl)cc2)c2onc(-c3ccc(C)cc3)c2n1
InChIInChI=1S/C21H19ClN4O/c1-3-17-24-19-18(15-8-4-13(2)5-9-15)26-27-20(19)21(25-17)23-12-14-6-10-16(22)11-7-14/h4-11H,3,12H2,1-2H3,(H,23,24,25)
InChIKeyNAUGVDDMRIZMGH-UHFFFAOYSA-N
MW378.86 g/mol
LogP5.42
Rot. Bonds5

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

N-[(4-chlorophenyl)methyl]-5-ethyl-3-(4-methylphenyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine (PubChem CID 53053235) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5-ethyl-3-(4-methylphenyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5-ethyl-3-(4-methylphenyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
PubChem CID53053235
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC NameN-[(4-chlorophenyl)methyl]-5-ethyl-3-(4-methylphenyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
SMILESCCc1nc(NCc2ccc(Cl)cc2)c2onc(-c3ccc(C)cc3)c2n1
InChIInChI=1S/C21H19ClN4O/c1-3-17-24-19-18(15-8-4-13(2)5-9-15)26-27-20(19)21(25-17)23-12-14-6-10-16(22)11-7-14/h4-11H,3,12H2,1-2H3,(H,23,24,25)
InChIKeyNAUGVDDMRIZMGH-UHFFFAOYSA-N
XLogP5.42
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.86
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-N-[(4-methylphenyl)methyl]-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
CID 53053276
5-methyl-3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
CID 53004098
5-ethyl-3-phenyl-N-[(4-propan-2-yloxyphenyl)methyl]-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
CID 53053291
3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
CID 53004087
N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-3-(4-methylphenyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
CID 53053268
N-[(4-chlorophenyl)methyl]-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
CID 53032717
1-[3-[[5-ethyl-3-(4-methylphenyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-yl]amino]propyl]pyrrolidin-2-one
CID 53053239
6-N,2-diethyl-5-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 80980974
3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-methyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
CID 53043714
6-chloro-2-ethyl-N-[(4-ethylphenyl)methyl]-5-methylpyrimidin-4-amine
CID 106900577
N-[(4-methylphenyl)methyl]-2,5-diphenyl-[1,3]oxazolo[4,5-d]pyrimidin-7-amine
CID 35572888
3-(4-chlorophenyl)-N-(2-phenylethyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
CID 53053212

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-5-ethyl-3-(4-methylphenyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5-ethyl-3-(4-methylphenyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine (CID 53053235) is N-[(4-chlorophenyl)methyl]-5-ethyl-3-(4-methylphenyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5-ethyl-3-(4-methylphenyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5-ethyl-3-(4-methylphenyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine is CCc1nc(NCc2ccc(Cl)cc2)c2onc(-c3ccc(C)cc3)c2n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5-ethyl-3-(4-methylphenyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is NAUGVDDMRIZMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c1-3-17-24-19-18(15-8-4-13(2)5-9-15)26-27-20(19)21(25-17)23-12-14-6-10-16(22)11-7-14/h4-11H,3,12H2,1-2H3,(H,23,24,25).
What are the key properties of N-[(4-chlorophenyl)methyl]-5-ethyl-3-(4-methylphenyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine?
N-[(4-chlorophenyl)methyl]-5-ethyl-3-(4-methylphenyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 378.86 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-5-ethyl-3-(4-methylphenyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 53053235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).