1-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]-3-methylurea

C18H22N4O — CID 155533062

IUPAC1-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]-3-methylurea
SMILESCNC(=O)Nc1cc2c(c(-c3cccc(C)c3C)n1)CCCN2
InChIInChI=1S/C18H22N4O/c1-11-6-4-7-13(12(11)2)17-14-8-5-9-20-15(14)10-16(21-17)22-18(23)19-3/h4,6-7,10,20H,5,8-9H2,1-3H3,(H2,19,21,22,23)
InChIKeyXFIMHKCNXAAJKM-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.47
Rot. Bonds2

About 1-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]-3-methylurea

1-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]-3-methylurea (PubChem CID 155533062) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]-3-methylurea.

Molecular Properties

Compound Name1-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]-3-methylurea
PubChem CID155533062
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]-3-methylurea
SMILESCNC(=O)Nc1cc2c(c(-c3cccc(C)c3C)n1)CCCN2
InChIInChI=1S/C18H22N4O/c1-11-6-4-7-13(12(11)2)17-14-8-5-9-20-15(14)10-16(21-17)22-18(23)19-3/h4,6-7,10,20H,5,8-9H2,1-3H3,(H2,19,21,22,23)
InChIKeyXFIMHKCNXAAJKM-UHFFFAOYSA-N
XLogP3.47
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]-3-methylurea?
The IUPAC name of 1-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]-3-methylurea (CID 155533062) is 1-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]-3-methylurea.
What is the SMILES notation for 1-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]-3-methylurea?
The canonical SMILES for 1-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]-3-methylurea is CNC(=O)Nc1cc2c(c(-c3cccc(C)c3C)n1)CCCN2.
What is the InChIKey of 1-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]-3-methylurea?
The InChIKey is XFIMHKCNXAAJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-11-6-4-7-13(12(11)2)17-14-8-5-9-20-15(14)10-16(21-17)22-18(23)19-3/h4,6-7,10,20H,5,8-9H2,1-3H3,(H2,19,21,22,23).
What are the key properties of 1-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]-3-methylurea?
1-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]-3-methylurea has a molecular weight of 310.40 g/mol, XLogP of 3.47, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]-3-methylurea is sourced from PubChem (CID 155533062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).