1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(1-hydroxybutan-2-yl)urea

C12H18Cl2N4O2 — CID 110894418

IUPAC1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)NCCNc1ncc(Cl)cc1Cl
InChIInChI=1S/C12H18Cl2N4O2/c1-2-9(7-19)18-12(20)16-4-3-15-11-10(14)5-8(13)6-17-11/h5-6,9,19H,2-4,7H2,1H3,(H,15,17)(H2,16,18,20)
InChIKeyIYDPGJGEKURCSH-UHFFFAOYSA-N
MW321.21 g/mol
LogP1.87
Rot. Bonds7

About 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(1-hydroxybutan-2-yl)urea

1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(1-hydroxybutan-2-yl)urea (PubChem CID 110894418) has the molecular formula C12H18Cl2N4O2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(1-hydroxybutan-2-yl)urea.

Molecular Properties

Compound Name1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(1-hydroxybutan-2-yl)urea
PubChem CID110894418
Molecular FormulaC12H18Cl2N4O2
Molecular Weight321.21 g/mol
Exact Mass320.08
IUPAC Name1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)NCCNc1ncc(Cl)cc1Cl
InChIInChI=1S/C12H18Cl2N4O2/c1-2-9(7-19)18-12(20)16-4-3-15-11-10(14)5-8(13)6-17-11/h5-6,9,19H,2-4,7H2,1H3,(H,15,17)(H2,16,18,20)
InChIKeyIYDPGJGEKURCSH-UHFFFAOYSA-N
XLogP1.87
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 51959977
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120991
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
CID 115697235
3,5-dichloro-N-propylpyridin-2-amine
CID 30058037
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]ethanesulfonamide
CID 71969785
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-propylguanidine
CID 111063524
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethylazetidine-2-carboxamide
CID 136560466
1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea
CID 104981803
6-[(3,5-dichloro-2-pyridinyl)amino]hexan-1-ol
CID 107849091
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 51957641
1-[3-(2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
CID 108883517
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methylpyrimidine-4-carboxamide
CID 47061417

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(1-hydroxybutan-2-yl)urea?
The IUPAC name of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(1-hydroxybutan-2-yl)urea (CID 110894418) is 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(1-hydroxybutan-2-yl)urea.
What is the SMILES notation for 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(1-hydroxybutan-2-yl)urea?
The canonical SMILES for 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(1-hydroxybutan-2-yl)urea is CCC(CO)NC(=O)NCCNc1ncc(Cl)cc1Cl.
What is the InChIKey of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(1-hydroxybutan-2-yl)urea?
The InChIKey is IYDPGJGEKURCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N4O2/c1-2-9(7-19)18-12(20)16-4-3-15-11-10(14)5-8(13)6-17-11/h5-6,9,19H,2-4,7H2,1H3,(H,15,17)(H2,16,18,20).
What are the key properties of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(1-hydroxybutan-2-yl)urea?
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(1-hydroxybutan-2-yl)urea has a molecular weight of 321.21 g/mol, XLogP of 1.87, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(1-hydroxybutan-2-yl)urea is sourced from PubChem (CID 110894418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).