1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea

C16H27ClN4O — CID 12857650

IUPAC1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea
SMILESCC(C)N(CCN(C(=O)N(C)C)c1cccc(Cl)n1)C(C)C
InChIInChI=1S/C16H27ClN4O/c1-12(2)20(13(3)4)10-11-21(16(22)19(5)6)15-9-7-8-14(17)18-15/h7-9,12-13H,10-11H2,1-6H3
InChIKeyQLVRRXZCKNGMQZ-UHFFFAOYSA-N
MW326.87 g/mol
LogP3.34
Rot. Bonds6

About 1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea

1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea (PubChem CID 12857650) has the molecular formula C16H27ClN4O and a molecular weight of 326.87 g/mol. Its IUPAC name is 1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea.

Molecular Properties

Compound Name1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea
PubChem CID12857650
Molecular FormulaC16H27ClN4O
Molecular Weight326.87 g/mol
Exact Mass326.19
IUPAC Name1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea
SMILESCC(C)N(CCN(C(=O)N(C)C)c1cccc(Cl)n1)C(C)C
InChIInChI=1S/C16H27ClN4O/c1-12(2)20(13(3)4)10-11-21(16(22)19(5)6)15-9-7-8-14(17)18-15/h7-9,12-13H,10-11H2,1-6H3
InChIKeyQLVRRXZCKNGMQZ-UHFFFAOYSA-N
XLogP3.34
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-6-(4-methylpiperazino)pyridine
CID 10727230
US10343992, Example 267
CID 122590582
1-(6-Chloro-pyridin-2-yl)-5-methyl-[1,2,4]triazinan-3-one
CID 10633035
1-[2-[Di(propan-2-yl)amino]ethyl]-3,3-dimethyl-1-(4-methyl-2-pyridinyl)urea;hydrochloride
CID 12857645
1-[2-[Di(propan-2-yl)amino]ethyl]-3,3-dimethyl-1-(5-methyl-2-pyridinyl)urea
CID 12857646
1-[2-[Di(propan-2-yl)amino]ethyl]-3,3-dimethyl-1-(6-methyl-2-pyridinyl)urea;hydrochloride
CID 12857648
1-(5-Chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea
CID 12857649
1-(6-Chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride
CID 12857651
1-(6-Chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride
CID 12857654
1-(5-Chloro-4,6-dimethyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride
CID 12857656
1H-Imidazo(4,5-b)pyridin-2(3H)-one, 5-chloro-1-ethyl-3-phenyl-
CID 24839164
1H-Imidazo(4,5-b)pyridin-2(3H)-one, 5-chloro-1-isopropyl-3-phenyl-
CID 24839165

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea?
The IUPAC name of 1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea (CID 12857650) is 1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea.
What is the SMILES notation for 1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea?
The canonical SMILES for 1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea is CC(C)N(CCN(C(=O)N(C)C)c1cccc(Cl)n1)C(C)C.
What is the InChIKey of 1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea?
The InChIKey is QLVRRXZCKNGMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4O/c1-12(2)20(13(3)4)10-11-21(16(22)19(5)6)15-9-7-8-14(17)18-15/h7-9,12-13H,10-11H2,1-6H3.
What are the key properties of 1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea?
1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea has a molecular weight of 326.87 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea is sourced from PubChem (CID 12857650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).