6-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one

C21H20N4O4 — CID 11516699

IUPAC6-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
SMILESCOc1ccc(CCNc2cc(-c3ccc4[nH]c(=O)oc4c3)nc(OC)n2)cc1
InChIInChI=1S/C21H20N4O4/c1-27-15-6-3-13(4-7-15)9-10-22-19-12-17(23-20(25-19)28-2)14-5-8-16-18(11-14)29-21(26)24-16/h3-8,11-12H,9-10H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyHCGPNAZEXVWUKL-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.25
Rot. Bonds7

About 6-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one

6-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 11516699) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 6-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
PubChem CID11516699
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name6-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
SMILESCOc1ccc(CCNc2cc(-c3ccc4[nH]c(=O)oc4c3)nc(OC)n2)cc1
InChIInChI=1S/C21H20N4O4/c1-27-15-6-3-13(4-7-15)9-10-22-19-12-17(23-20(25-19)28-2)14-5-8-16-18(11-14)29-21(26)24-16/h3-8,11-12H,9-10H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyHCGPNAZEXVWUKL-UHFFFAOYSA-N
XLogP3.25
TPSA102.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one (CID 11516699) is 6-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one is COc1ccc(CCNc2cc(-c3ccc4[nH]c(=O)oc4c3)nc(OC)n2)cc1.
What is the InChIKey of 6-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is HCGPNAZEXVWUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-27-15-6-3-13(4-7-15)9-10-22-19-12-17(23-20(25-19)28-2)14-5-8-16-18(11-14)29-21(26)24-16/h3-8,11-12H,9-10H2,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of 6-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
6-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 392.42 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 11516699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).