1-[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]-2-phenylethane-1,2-diamine

C20H19N5O — CID 66957857

IUPAC1-[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]-2-phenylethane-1,2-diamine
SMILESCc1noc2cc(-c3cc(C(N)C(N)c4ccccc4)ncn3)ccc12
InChIInChI=1S/C20H19N5O/c1-12-15-8-7-14(9-18(15)26-25-12)16-10-17(24-11-23-16)20(22)19(21)13-5-3-2-4-6-13/h2-11,19-20H,21-22H2,1H3
InChIKeyKZLBOJFUCSVBCO-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.29
Rot. Bonds4

About 1-[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]-2-phenylethane-1,2-diamine

1-[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]-2-phenylethane-1,2-diamine (PubChem CID 66957857) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]-2-phenylethane-1,2-diamine.

Molecular Properties

Compound Name1-[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]-2-phenylethane-1,2-diamine
PubChem CID66957857
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name1-[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]-2-phenylethane-1,2-diamine
SMILESCc1noc2cc(-c3cc(C(N)C(N)c4ccccc4)ncn3)ccc12
InChIInChI=1S/C20H19N5O/c1-12-15-8-7-14(9-18(15)26-25-12)16-10-17(24-11-23-16)20(22)19(21)13-5-3-2-4-6-13/h2-11,19-20H,21-22H2,1H3
InChIKeyKZLBOJFUCSVBCO-UHFFFAOYSA-N
XLogP3.29
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]-2-phenylethane-1,2-diamine?
The IUPAC name of 1-[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]-2-phenylethane-1,2-diamine (CID 66957857) is 1-[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]-2-phenylethane-1,2-diamine.
What is the SMILES notation for 1-[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]-2-phenylethane-1,2-diamine?
The canonical SMILES for 1-[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]-2-phenylethane-1,2-diamine is Cc1noc2cc(-c3cc(C(N)C(N)c4ccccc4)ncn3)ccc12.
What is the InChIKey of 1-[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]-2-phenylethane-1,2-diamine?
The InChIKey is KZLBOJFUCSVBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-12-15-8-7-14(9-18(15)26-25-12)16-10-17(24-11-23-16)20(22)19(21)13-5-3-2-4-6-13/h2-11,19-20H,21-22H2,1H3.
What are the key properties of 1-[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]-2-phenylethane-1,2-diamine?
1-[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]-2-phenylethane-1,2-diamine has a molecular weight of 345.41 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]-2-phenylethane-1,2-diamine is sourced from PubChem (CID 66957857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).