1-[2-(dimethylamino)ethyl]-3,3-dimethyl-1-(4,4,6-trimethyl-3H-pyridin-2-yl)urea;dihydrobromide

C15H30Br2N4O — CID 20567882

IUPAC1-[2-(dimethylamino)ethyl]-3,3-dimethyl-1-(4,4,6-trimethyl-3H-pyridin-2-yl)urea;dihydrobromide
SMILESBr.Br.CC1=CC(C)(C)CC(N(CCN(C)C)C(=O)N(C)C)=N1
InChIInChI=1S/C15H28N4O.2BrH/c1-12-10-15(2,3)11-13(16-12)19(9-8-17(4)5)14(20)18(6)7;;/h10H,8-9,11H2,1-7H3;2*1H
InChIKeyDMUSHVNEDJWOPB-UHFFFAOYSA-N
MW442.24 g/mol
LogP3.42
Rot. Bonds3

About 1-[2-(dimethylamino)ethyl]-3,3-dimethyl-1-(4,4,6-trimethyl-3H-pyridin-2-yl)urea;dihydrobromide

1-[2-(dimethylamino)ethyl]-3,3-dimethyl-1-(4,4,6-trimethyl-3H-pyridin-2-yl)urea;dihydrobromide (PubChem CID 20567882) has the molecular formula C15H30Br2N4O and a molecular weight of 442.24 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3,3-dimethyl-1-(4,4,6-trimethyl-3H-pyridin-2-yl)urea;dihydrobromide.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3,3-dimethyl-1-(4,4,6-trimethyl-3H-pyridin-2-yl)urea;dihydrobromide
PubChem CID20567882
Molecular FormulaC15H30Br2N4O
Molecular Weight442.24 g/mol
Exact Mass440.08
IUPAC Name1-[2-(dimethylamino)ethyl]-3,3-dimethyl-1-(4,4,6-trimethyl-3H-pyridin-2-yl)urea;dihydrobromide
SMILESBr.Br.CC1=CC(C)(C)CC(N(CCN(C)C)C(=O)N(C)C)=N1
InChIInChI=1S/C15H28N4O.2BrH/c1-12-10-15(2,3)11-13(16-12)19(9-8-17(4)5)14(20)18(6)7;;/h10H,8-9,11H2,1-7H3;2*1H
InChIKeyDMUSHVNEDJWOPB-UHFFFAOYSA-N
XLogP3.42
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.24
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3,3-dimethyl-1-(4,4,6-trimethyl-3H-pyridin-2-yl)urea;dihydrobromide?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3,3-dimethyl-1-(4,4,6-trimethyl-3H-pyridin-2-yl)urea;dihydrobromide (CID 20567882) is 1-[2-(dimethylamino)ethyl]-3,3-dimethyl-1-(4,4,6-trimethyl-3H-pyridin-2-yl)urea;dihydrobromide.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3,3-dimethyl-1-(4,4,6-trimethyl-3H-pyridin-2-yl)urea;dihydrobromide?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3,3-dimethyl-1-(4,4,6-trimethyl-3H-pyridin-2-yl)urea;dihydrobromide is Br.Br.CC1=CC(C)(C)CC(N(CCN(C)C)C(=O)N(C)C)=N1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3,3-dimethyl-1-(4,4,6-trimethyl-3H-pyridin-2-yl)urea;dihydrobromide?
The InChIKey is DMUSHVNEDJWOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O.2BrH/c1-12-10-15(2,3)11-13(16-12)19(9-8-17(4)5)14(20)18(6)7;;/h10H,8-9,11H2,1-7H3;2*1H.
What are the key properties of 1-[2-(dimethylamino)ethyl]-3,3-dimethyl-1-(4,4,6-trimethyl-3H-pyridin-2-yl)urea;dihydrobromide?
1-[2-(dimethylamino)ethyl]-3,3-dimethyl-1-(4,4,6-trimethyl-3H-pyridin-2-yl)urea;dihydrobromide has a molecular weight of 442.24 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3,3-dimethyl-1-(4,4,6-trimethyl-3H-pyridin-2-yl)urea;dihydrobromide is sourced from PubChem (CID 20567882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).