4-[3-(cyclohexylmethyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine

C18H20N4O — CID 58883261

IUPAC4-[3-(cyclohexylmethyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2ccc3noc(CC4CCCCC4)c3c2)n1
InChIInChI=1S/C18H20N4O/c19-18-20-9-8-15(21-18)13-6-7-16-14(11-13)17(23-22-16)10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,20,21)
InChIKeySNKZQAPHYGTBLR-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.99
Rot. Bonds3

About 4-[3-(cyclohexylmethyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine

4-[3-(cyclohexylmethyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine (PubChem CID 58883261) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[3-(cyclohexylmethyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(cyclohexylmethyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine
PubChem CID58883261
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name4-[3-(cyclohexylmethyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2ccc3noc(CC4CCCCC4)c3c2)n1
InChIInChI=1S/C18H20N4O/c19-18-20-9-8-15(21-18)13-6-7-16-14(11-13)17(23-22-16)10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,20,21)
InChIKeySNKZQAPHYGTBLR-UHFFFAOYSA-N
XLogP3.99
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexylmethyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 4-[3-(cyclohexylmethyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine (CID 58883261) is 4-[3-(cyclohexylmethyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-(cyclohexylmethyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[3-(cyclohexylmethyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine is Nc1nccc(-c2ccc3noc(CC4CCCCC4)c3c2)n1.
What is the InChIKey of 4-[3-(cyclohexylmethyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine?
The InChIKey is SNKZQAPHYGTBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c19-18-20-9-8-15(21-18)13-6-7-16-14(11-13)17(23-22-16)10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,20,21).
What are the key properties of 4-[3-(cyclohexylmethyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine?
4-[3-(cyclohexylmethyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine has a molecular weight of 308.38 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclohexylmethyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 58883261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).