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

C17H29ClN4O — CID 12857653

IUPAC1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea
SMILESCc1cc(Cl)nc(N(CCN(C(C)C)C(C)C)C(=O)N(C)C)c1
InChIInChI=1S/C17H29ClN4O/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
InChIKeyHNJBMANTAZKMEB-UHFFFAOYSA-N
MW340.90 g/mol
LogP3.65
Rot. Bonds6

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

1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea (PubChem CID 12857653) has the molecular formula C17H29ClN4O and a molecular weight of 340.90 g/mol. Its IUPAC name is 1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea.

Molecular Properties

Compound Name1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea
PubChem CID12857653
Molecular FormulaC17H29ClN4O
Molecular Weight340.90 g/mol
Exact Mass340.20
IUPAC Name1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea
SMILESCc1cc(Cl)nc(N(CCN(C(C)C)C(C)C)C(=O)N(C)C)c1
InChIInChI=1S/C17H29ClN4O/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
InChIKeyHNJBMANTAZKMEB-UHFFFAOYSA-N
XLogP3.65
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 53.65
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?
The IUPAC name of 1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea (CID 12857653) is 1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea.
What is the SMILES notation for 1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea?
The canonical SMILES for 1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea is Cc1cc(Cl)nc(N(CCN(C(C)C)C(C)C)C(=O)N(C)C)c1.
What is the InChIKey of 1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea?
The InChIKey is HNJBMANTAZKMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN4O/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.
What are the key properties of 1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea?
1-(6-chloro-4-methyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea has a molecular weight of 340.90 g/mol, XLogP of 3.65, 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 is sourced from PubChem (CID 12857653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).