1-(5-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea

C16H27ClN4O — CID 12857649

IUPAC1-(5-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea
SMILESCC(C)N(CCN(C(=O)N(C)C)c1ccc(Cl)cn1)C(C)C
InChIInChI=1S/C16H27ClN4O/c1-12(2)20(13(3)4)9-10-21(16(22)19(5)6)15-8-7-14(17)11-18-15/h7-8,11-13H,9-10H2,1-6H3
InChIKeyGMKYQQWDYUBPGV-UHFFFAOYSA-N
MW326.87 g/mol
LogP3.34
Rot. Bonds6

About 1-(5-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea

1-(5-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea (PubChem CID 12857649) has the molecular formula C16H27ClN4O and a molecular weight of 326.87 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea
PubChem CID12857649
Molecular FormulaC16H27ClN4O
Molecular Weight326.87 g/mol
Exact Mass326.19
IUPAC Name1-(5-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea
SMILESCC(C)N(CCN(C(=O)N(C)C)c1ccc(Cl)cn1)C(C)C
InChIInChI=1S/C16H27ClN4O/c1-12(2)20(13(3)4)9-10-21(16(22)19(5)6)15-8-7-14(17)11-18-15/h7-8,11-13H,9-10H2,1-6H3
InChIKeyGMKYQQWDYUBPGV-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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea (CID 12857649) is 1-(5-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea is CC(C)N(CCN(C(=O)N(C)C)c1ccc(Cl)cn1)C(C)C.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea?
The InChIKey is GMKYQQWDYUBPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4O/c1-12(2)20(13(3)4)9-10-21(16(22)19(5)6)15-8-7-14(17)11-18-15/h7-8,11-13H,9-10H2,1-6H3.
What are the key properties of 1-(5-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea?
1-(5-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-(5-chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea is sourced from PubChem (CID 12857649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).