1-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]-3-ethylurea

C25H32Cl2N6O — CID 5330146

IUPAC1-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(NCCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C25H32Cl2N6O/c1-4-28-25(34)32-24-18(23-19(26)10-9-11-20(23)27)14-17-16-30-22(15-21(17)31-24)29-12-7-8-13-33(5-2)6-3/h9-11,14-16H,4-8,12-13H2,1-3H3,(H,29,30)(H2,28,31,32,34)
InChIKeyQVJHVQPCRIXTMX-UHFFFAOYSA-N
MW503.48 g/mol
LogP6.28
Rot. Bonds11

About 1-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]-3-ethylurea

1-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]-3-ethylurea (PubChem CID 5330146) has the molecular formula C25H32Cl2N6O and a molecular weight of 503.48 g/mol. Its IUPAC name is 1-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]-3-ethylurea
PubChem CID5330146
Molecular FormulaC25H32Cl2N6O
Molecular Weight503.48 g/mol
Exact Mass502.20
IUPAC Name1-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(NCCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C25H32Cl2N6O/c1-4-28-25(34)32-24-18(23-19(26)10-9-11-20(23)27)14-17-16-30-22(15-21(17)31-24)29-12-7-8-13-33(5-2)6-3/h9-11,14-16H,4-8,12-13H2,1-3H3,(H,29,30)(H2,28,31,32,34)
InChIKeyQVJHVQPCRIXTMX-UHFFFAOYSA-N
XLogP6.28
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]-3-ethylurea?
The IUPAC name of 1-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]-3-ethylurea (CID 5330146) is 1-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]-3-ethylurea?
The canonical SMILES for 1-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(NCCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl.
What is the InChIKey of 1-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]-3-ethylurea?
The InChIKey is QVJHVQPCRIXTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N6O/c1-4-28-25(34)32-24-18(23-19(26)10-9-11-20(23)27)14-17-16-30-22(15-21(17)31-24)29-12-7-8-13-33(5-2)6-3/h9-11,14-16H,4-8,12-13H2,1-3H3,(H,29,30)(H2,28,31,32,34).
What are the key properties of 1-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]-3-ethylurea?
1-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]-3-ethylurea has a molecular weight of 503.48 g/mol, XLogP of 6.28, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]-3-ethylurea is sourced from PubChem (CID 5330146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).