3-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-1,1-dimethylurea;1-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea

C40H41N11O2S — CID 158167794

IUPAC3-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-1,1-dimethylurea;1-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea
SMILESCCc1ccccc1-c1cc2cc(NC(=O)N(C)C)ncc2c(N)n1.CCc1ccccc1-c1cc2cc(NC(=O)NCc3cncs3)ncc2c(N)n1
InChIInChI=1S/C21H20N6OS.C19H21N5O/c1-2-13-5-3-4-6-16(13)18-7-14-8-19(24-11-17(14)20(22)26-18)27-21(28)25-10-15-9-23-12-29-15;1-4-12-7-5-6-8-14(12)16-9-13-10-17(23-19(25)24(2)3)21-11-15(13)18(20)22-16/h3-9,11-12H,2,10H2,1H3,(H2,22,26)(H2,24,25,27,28);5-11H,4H2,1-3H3,(H2,20,22)(H,21,23,25)
InChIKeyFXBFKFQDOKFDBZ-UHFFFAOYSA-N
MW739.91 g/mol
LogP7.75
Rot. Bonds8

About 3-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-1,1-dimethylurea;1-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea

3-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-1,1-dimethylurea;1-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea (PubChem CID 158167794) has the molecular formula C40H41N11O2S and a molecular weight of 739.91 g/mol. Its IUPAC name is 3-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-1,1-dimethylurea;1-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea.

Molecular Properties

Compound Name3-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-1,1-dimethylurea;1-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea
PubChem CID158167794
Molecular FormulaC40H41N11O2S
Molecular Weight739.91 g/mol
Exact Mass739.32
IUPAC Name3-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-1,1-dimethylurea;1-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea
SMILESCCc1ccccc1-c1cc2cc(NC(=O)N(C)C)ncc2c(N)n1.CCc1ccccc1-c1cc2cc(NC(=O)NCc3cncs3)ncc2c(N)n1
InChIInChI=1S/C21H20N6OS.C19H21N5O/c1-2-13-5-3-4-6-16(13)18-7-14-8-19(24-11-17(14)20(22)26-18)27-21(28)25-10-15-9-23-12-29-15;1-4-12-7-5-6-8-14(12)16-9-13-10-17(23-19(25)24(2)3)21-11-15(13)18(20)22-16/h3-9,11-12H,2,10H2,1H3,(H2,22,26)(H2,24,25,27,28);5-11H,4H2,1-3H3,(H2,20,22)(H,21,23,25)
InChIKeyFXBFKFQDOKFDBZ-UHFFFAOYSA-N
XLogP7.75
TPSA189.96 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.91
LogP ≤ 57.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 3-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-1,1-dimethylurea;1-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-1,1-dimethylurea;1-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea?
The IUPAC name of 3-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-1,1-dimethylurea;1-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea (CID 158167794) is 3-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-1,1-dimethylurea;1-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea.
What is the SMILES notation for 3-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-1,1-dimethylurea;1-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea?
The canonical SMILES for 3-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-1,1-dimethylurea;1-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea is CCc1ccccc1-c1cc2cc(NC(=O)N(C)C)ncc2c(N)n1.CCc1ccccc1-c1cc2cc(NC(=O)NCc3cncs3)ncc2c(N)n1.
What is the InChIKey of 3-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-1,1-dimethylurea;1-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea?
The InChIKey is FXBFKFQDOKFDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS.C19H21N5O/c1-2-13-5-3-4-6-16(13)18-7-14-8-19(24-11-17(14)20(22)26-18)27-21(28)25-10-15-9-23-12-29-15;1-4-12-7-5-6-8-14(12)16-9-13-10-17(23-19(25)24(2)3)21-11-15(13)18(20)22-16/h3-9,11-12H,2,10H2,1H3,(H2,22,26)(H2,24,25,27,28);5-11H,4H2,1-3H3,(H2,20,22)(H,21,23,25).
What are the key properties of 3-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-1,1-dimethylurea;1-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea?
3-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-1,1-dimethylurea;1-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea has a molecular weight of 739.91 g/mol, XLogP of 7.75, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-1,1-dimethylurea;1-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea is sourced from PubChem (CID 158167794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).