5-(5-chloro-1,3-benzoxazol-2-yl)-N-(4-methoxyphenyl)pyrimidin-2-amine

C18H13ClN4O2 — CID 5184898

IUPAC5-(5-chloro-1,3-benzoxazol-2-yl)-N-(4-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1ccc(Nc2ncc(-c3nc4cc(Cl)ccc4o3)cn2)cc1
InChIInChI=1S/C18H13ClN4O2/c1-24-14-5-3-13(4-6-14)22-18-20-9-11(10-21-18)17-23-15-8-12(19)2-7-16(15)25-17/h2-10H,1H3,(H,20,21,22)
InChIKeyXRFUEDZRWMMZTG-UHFFFAOYSA-N
MW352.78 g/mol
LogP4.69
Rot. Bonds4

About 5-(5-chloro-1,3-benzoxazol-2-yl)-N-(4-methoxyphenyl)pyrimidin-2-amine

5-(5-chloro-1,3-benzoxazol-2-yl)-N-(4-methoxyphenyl)pyrimidin-2-amine (PubChem CID 5184898) has the molecular formula C18H13ClN4O2 and a molecular weight of 352.78 g/mol. Its IUPAC name is 5-(5-chloro-1,3-benzoxazol-2-yl)-N-(4-methoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-(5-chloro-1,3-benzoxazol-2-yl)-N-(4-methoxyphenyl)pyrimidin-2-amine
PubChem CID5184898
Molecular FormulaC18H13ClN4O2
Molecular Weight352.78 g/mol
Exact Mass352.07
IUPAC Name5-(5-chloro-1,3-benzoxazol-2-yl)-N-(4-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1ccc(Nc2ncc(-c3nc4cc(Cl)ccc4o3)cn2)cc1
InChIInChI=1S/C18H13ClN4O2/c1-24-14-5-3-13(4-6-14)22-18-20-9-11(10-21-18)17-23-15-8-12(19)2-7-16(15)25-17/h2-10H,1H3,(H,20,21,22)
InChIKeyXRFUEDZRWMMZTG-UHFFFAOYSA-N
XLogP4.69
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(6-methoxy-1,3-benzoxazol-2-yl)-N-phenylpyrimidin-2-amine
CID 59203844
5-chloro-2-(3,5-dimethoxyphenyl)-1,3-benzoxazole
CID 839464
4-chloro-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)pyrimidin-2-yl]amino]phenol
CID 27101988
5-(5-chloro-1,3-benzoxazol-2-yl)-1H-pyrimidin-2-one
CID 606459
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-ethylphenoxy)acetamide
CID 46231324
N-(2-fluoroethyl)-5-(6-methoxy-1,3-benzoxazol-2-yl)pyrimidin-2-amine
CID 24780802
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1146260
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]formamide
CID 168653056
3-chloro-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 4672892
5-chloro-2-methoxy-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17092589
2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide
CID 23935376
4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3899109

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1,3-benzoxazol-2-yl)-N-(4-methoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 5-(5-chloro-1,3-benzoxazol-2-yl)-N-(4-methoxyphenyl)pyrimidin-2-amine (CID 5184898) is 5-(5-chloro-1,3-benzoxazol-2-yl)-N-(4-methoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-(5-chloro-1,3-benzoxazol-2-yl)-N-(4-methoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-(5-chloro-1,3-benzoxazol-2-yl)-N-(4-methoxyphenyl)pyrimidin-2-amine is COc1ccc(Nc2ncc(-c3nc4cc(Cl)ccc4o3)cn2)cc1.
What is the InChIKey of 5-(5-chloro-1,3-benzoxazol-2-yl)-N-(4-methoxyphenyl)pyrimidin-2-amine?
The InChIKey is XRFUEDZRWMMZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2/c1-24-14-5-3-13(4-6-14)22-18-20-9-11(10-21-18)17-23-15-8-12(19)2-7-16(15)25-17/h2-10H,1H3,(H,20,21,22).
What are the key properties of 5-(5-chloro-1,3-benzoxazol-2-yl)-N-(4-methoxyphenyl)pyrimidin-2-amine?
5-(5-chloro-1,3-benzoxazol-2-yl)-N-(4-methoxyphenyl)pyrimidin-2-amine has a molecular weight of 352.78 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-1,3-benzoxazol-2-yl)-N-(4-methoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 5184898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).