N-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N,6-dimethylpyrimidin-4-amine

C18H20ClN5O — CID 171997841

IUPACN-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N,6-dimethylpyrimidin-4-amine
SMILESCc1cc(N(C)C2CCCN(c3nc4ccc(Cl)cc4o3)C2)ncn1
InChIInChI=1S/C18H20ClN5O/c1-12-8-17(21-11-20-12)23(2)14-4-3-7-24(10-14)18-22-15-6-5-13(19)9-16(15)25-18/h5-6,8-9,11,14H,3-4,7,10H2,1-2H3
InChIKeyOSSHNEFRHUMBLA-UHFFFAOYSA-N
MW357.85 g/mol
LogP3.68
Rot. Bonds3

About N-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N,6-dimethylpyrimidin-4-amine

N-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N,6-dimethylpyrimidin-4-amine (PubChem CID 171997841) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is N-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N,6-dimethylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N,6-dimethylpyrimidin-4-amine
PubChem CID171997841
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC NameN-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N,6-dimethylpyrimidin-4-amine
SMILESCc1cc(N(C)C2CCCN(c3nc4ccc(Cl)cc4o3)C2)ncn1
InChIInChI=1S/C18H20ClN5O/c1-12-8-17(21-11-20-12)23(2)14-4-3-7-24(10-14)18-22-15-6-5-13(19)9-16(15)25-18/h5-6,8-9,11,14H,3-4,7,10H2,1-2H3
InChIKeyOSSHNEFRHUMBLA-UHFFFAOYSA-N
XLogP3.68
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N,6-dimethylpyrimidin-4-amine?
The IUPAC name of N-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N,6-dimethylpyrimidin-4-amine (CID 171997841) is N-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N,6-dimethylpyrimidin-4-amine.
What is the SMILES notation for N-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N,6-dimethylpyrimidin-4-amine?
The canonical SMILES for N-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N,6-dimethylpyrimidin-4-amine is Cc1cc(N(C)C2CCCN(c3nc4ccc(Cl)cc4o3)C2)ncn1.
What is the InChIKey of N-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N,6-dimethylpyrimidin-4-amine?
The InChIKey is OSSHNEFRHUMBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-12-8-17(21-11-20-12)23(2)14-4-3-7-24(10-14)18-22-15-6-5-13(19)9-16(15)25-18/h5-6,8-9,11,14H,3-4,7,10H2,1-2H3.
What are the key properties of N-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N,6-dimethylpyrimidin-4-amine?
N-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N,6-dimethylpyrimidin-4-amine has a molecular weight of 357.85 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N,6-dimethylpyrimidin-4-amine is sourced from PubChem (CID 171997841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).