1-[6-(4-chlorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea

C22H22ClN5O — CID 70886966

IUPAC1-[6-(4-chlorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
SMILESO=C(NCCc1ccc2c(n1)NCCC2)Nc1cccc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H22ClN5O/c23-17-9-6-15(7-10-17)19-4-1-5-20(27-19)28-22(29)25-14-12-18-11-8-16-3-2-13-24-21(16)26-18/h1,4-11H,2-3,12-14H2,(H,24,26)(H2,25,27,28,29)
InChIKeyIBBKWJHCKWIXOE-UHFFFAOYSA-N
MW407.91 g/mol
LogP4.52
Rot. Bonds5

About 1-[6-(4-chlorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea

1-[6-(4-chlorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea (PubChem CID 70886966) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 1-[6-(4-chlorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[6-(4-chlorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
PubChem CID70886966
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name1-[6-(4-chlorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
SMILESO=C(NCCc1ccc2c(n1)NCCC2)Nc1cccc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H22ClN5O/c23-17-9-6-15(7-10-17)19-4-1-5-20(27-19)28-22(29)25-14-12-18-11-8-16-3-2-13-24-21(16)26-18/h1,4-11H,2-3,12-14H2,(H,24,26)(H2,25,27,28,29)
InChIKeyIBBKWJHCKWIXOE-UHFFFAOYSA-N
XLogP4.52
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The IUPAC name of 1-[6-(4-chlorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea (CID 70886966) is 1-[6-(4-chlorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea.
What is the SMILES notation for 1-[6-(4-chlorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The canonical SMILES for 1-[6-(4-chlorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea is O=C(NCCc1ccc2c(n1)NCCC2)Nc1cccc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[6-(4-chlorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The InChIKey is IBBKWJHCKWIXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c23-17-9-6-15(7-10-17)19-4-1-5-20(27-19)28-22(29)25-14-12-18-11-8-16-3-2-13-24-21(16)26-18/h1,4-11H,2-3,12-14H2,(H,24,26)(H2,25,27,28,29).
What are the key properties of 1-[6-(4-chlorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
1-[6-(4-chlorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea has a molecular weight of 407.91 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chlorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea is sourced from PubChem (CID 70886966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).