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

C16H28Cl2N4O — CID 12857651

IUPAC1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride
SMILESCC(C)N(CCN(C(=O)N(C)C)c1cccc(Cl)n1)C(C)C.Cl
InChIInChI=1S/C16H27ClN4O.ClH/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;1H
InChIKeyKLKCGYANWHZJBZ-UHFFFAOYSA-N
MW363.33 g/mol
LogP3.76
Rot. Bonds6

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

1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride (PubChem CID 12857651) has the molecular formula C16H28Cl2N4O and a molecular weight of 363.33 g/mol. Its IUPAC name is 1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride.

Molecular Properties

Compound Name1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride
PubChem CID12857651
Molecular FormulaC16H28Cl2N4O
Molecular Weight363.33 g/mol
Exact Mass362.16
IUPAC Name1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride
SMILESCC(C)N(CCN(C(=O)N(C)C)c1cccc(Cl)n1)C(C)C.Cl
InChIInChI=1S/C16H27ClN4O.ClH/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;1H
InChIKeyKLKCGYANWHZJBZ-UHFFFAOYSA-N
XLogP3.76
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 53.76
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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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;hydrochloride?
The IUPAC name of 1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride (CID 12857651) is 1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride.
What is the SMILES notation for 1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride?
The canonical SMILES for 1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride is CC(C)N(CCN(C(=O)N(C)C)c1cccc(Cl)n1)C(C)C.Cl.
What is the InChIKey of 1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride?
The InChIKey is KLKCGYANWHZJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4O.ClH/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;1H.
What are the key properties of 1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride?
1-(6-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride has a molecular weight of 363.33 g/mol, XLogP of 3.76, 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;hydrochloride is sourced from PubChem (CID 12857651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).