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

C14H20Cl2N4O2 — CID 51959977

IUPAC1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
SMILESC[C@H](NC(=O)NCCNc1ncc(Cl)cc1Cl)[C@@H]1CCCO1
InChIInChI=1S/C14H20Cl2N4O2/c1-9(12-3-2-6-22-12)20-14(21)18-5-4-17-13-11(16)7-10(15)8-19-13/h7-9,12H,2-6H2,1H3,(H,17,19)(H2,18,20,21)/t9-,12-/m0/s1
InChIKeyQRNBDJZPGFSDLU-CABZTGNLSA-N
MW347.25 g/mol
LogP2.67
Rot. Bonds6

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

1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea (PubChem CID 51959977) has the molecular formula C14H20Cl2N4O2 and a molecular weight of 347.25 g/mol. Its IUPAC name is 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
PubChem CID51959977
Molecular FormulaC14H20Cl2N4O2
Molecular Weight347.25 g/mol
Exact Mass346.10
IUPAC Name1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
SMILESC[C@H](NC(=O)NCCNc1ncc(Cl)cc1Cl)[C@@H]1CCCO1
InChIInChI=1S/C14H20Cl2N4O2/c1-9(12-3-2-6-22-12)20-14(21)18-5-4-17-13-11(16)7-10(15)8-19-13/h7-9,12H,2-6H2,1H3,(H,17,19)(H2,18,20,21)/t9-,12-/m0/s1
InChIKeyQRNBDJZPGFSDLU-CABZTGNLSA-N
XLogP2.67
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea with MolForge

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Related Compounds

1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 51957641
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 110894418
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 94031387
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-4-methylazepane-1-carboxamide
CID 71883141
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 55722300
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120991
1-[2-(3,4-difluorophenoxy)ethyl]-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 95759878
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-piperidin-3-ylbutanamide
CID 119853841
3-fluoro-4-methyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]benzamide
CID 36978066
2-(3,4-dichlorophenyl)-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]acetamide
CID 29038254
2-cyclohexyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]acetamide
CID 95313447
2-cyclohexyloxy-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]acetamide
CID 87018159

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The IUPAC name of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea (CID 51959977) is 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea.
What is the SMILES notation for 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The canonical SMILES for 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea is C[C@H](NC(=O)NCCNc1ncc(Cl)cc1Cl)[C@@H]1CCCO1.
What is the InChIKey of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The InChIKey is QRNBDJZPGFSDLU-CABZTGNLSA-N. The full InChI is InChI=1S/C14H20Cl2N4O2/c1-9(12-3-2-6-22-12)20-14(21)18-5-4-17-13-11(16)7-10(15)8-19-13/h7-9,12H,2-6H2,1H3,(H,17,19)(H2,18,20,21)/t9-,12-/m0/s1.
What are the key properties of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea has a molecular weight of 347.25 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 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-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea is sourced from PubChem (CID 51959977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).