1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea

C28H30N4O3 — CID 22105977

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Nc1c(-c2ccccc2O)c2cccnc2n(C)c1=O
InChIInChI=1S/C28H30N4O3/c1-16(2)18-11-8-12-19(17(3)4)24(18)30-28(35)31-25-23(20-10-6-7-14-22(20)33)21-13-9-15-29-26(21)32(5)27(25)34/h6-17,33H,1-5H3,(H2,30,31,35)
InChIKeyUEMLWJNXDNNGDJ-UHFFFAOYSA-N
MW470.57 g/mol
LogP6.20
Rot. Bonds5

About 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea (PubChem CID 22105977) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea
PubChem CID22105977
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Nc1c(-c2ccccc2O)c2cccnc2n(C)c1=O
InChIInChI=1S/C28H30N4O3/c1-16(2)18-11-8-12-19(17(3)4)24(18)30-28(35)31-25-23(20-10-6-7-14-22(20)33)21-13-9-15-29-26(21)32(5)27(25)34/h6-17,33H,1-5H3,(H2,30,31,35)
InChIKeyUEMLWJNXDNNGDJ-UHFFFAOYSA-N
XLogP6.20
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea (CID 22105977) is 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)Nc1c(-c2ccccc2O)c2cccnc2n(C)c1=O.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea?
The InChIKey is UEMLWJNXDNNGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-16(2)18-11-8-12-19(17(3)4)24(18)30-28(35)31-25-23(20-10-6-7-14-22(20)33)21-13-9-15-29-26(21)32(5)27(25)34/h6-17,33H,1-5H3,(H2,30,31,35).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea has a molecular weight of 470.57 g/mol, XLogP of 6.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea is sourced from PubChem (CID 22105977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).