1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride

C17H30Cl2N4O — CID 12857654

IUPAC1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride
SMILESCc1cc(Cl)nc(N(CCN(C(C)C)C(C)C)C(=O)N(C)C)c1.Cl
InChIInChI=1S/C17H29ClN4O.ClH/c1-12(2)21(13(3)4)8-9-22(17(23)20(6)7)16-11-14(5)10-15(18)19-16;/h10-13H,8-9H2,1-7H3;1H
InChIKeyZGXRCKXJUQABSD-UHFFFAOYSA-N
MW377.36 g/mol
LogP4.07
Rot. Bonds6

About 1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride

1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride (PubChem CID 12857654) has the molecular formula C17H30Cl2N4O and a molecular weight of 377.36 g/mol. Its IUPAC name is 1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride.

Molecular Properties

Compound Name1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride
PubChem CID12857654
Molecular FormulaC17H30Cl2N4O
Molecular Weight377.36 g/mol
Exact Mass376.18
IUPAC Name1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride
SMILESCc1cc(Cl)nc(N(CCN(C(C)C)C(C)C)C(=O)N(C)C)c1.Cl
InChIInChI=1S/C17H29ClN4O.ClH/c1-12(2)21(13(3)4)8-9-22(17(23)20(6)7)16-11-14(5)10-15(18)19-16;/h10-13H,8-9H2,1-7H3;1H
InChIKeyZGXRCKXJUQABSD-UHFFFAOYSA-N
XLogP4.07
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 54.07
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-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride?
The IUPAC name of 1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride (CID 12857654) is 1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride.
What is the SMILES notation for 1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride?
The canonical SMILES for 1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride is Cc1cc(Cl)nc(N(CCN(C(C)C)C(C)C)C(=O)N(C)C)c1.Cl.
What is the InChIKey of 1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride?
The InChIKey is ZGXRCKXJUQABSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN4O.ClH/c1-12(2)21(13(3)4)8-9-22(17(23)20(6)7)16-11-14(5)10-15(18)19-16;/h10-13H,8-9H2,1-7H3;1H.
What are the key properties of 1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride?
1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride has a molecular weight of 377.36 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea;hydrochloride is sourced from PubChem (CID 12857654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).