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

C13H18Cl2N4O2 — CID 51957641

IUPAC1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
SMILESO=C(NCCNc1ncc(Cl)cc1Cl)NC[C@H]1CCCO1
InChIInChI=1S/C13H18Cl2N4O2/c14-9-6-11(15)12(18-7-9)16-3-4-17-13(20)19-8-10-2-1-5-21-10/h6-7,10H,1-5,8H2,(H,16,18)(H2,17,19,20)/t10-/m1/s1
InChIKeyLCJDFHDITAKVRF-SNVBAGLBSA-N
MW333.22 g/mol
LogP2.28
Rot. Bonds6

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

1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea (PubChem CID 51957641) has the molecular formula C13H18Cl2N4O2 and a molecular weight of 333.22 g/mol. Its IUPAC name is 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
PubChem CID51957641
Molecular FormulaC13H18Cl2N4O2
Molecular Weight333.22 g/mol
Exact Mass332.08
IUPAC Name1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
SMILESO=C(NCCNc1ncc(Cl)cc1Cl)NC[C@H]1CCCO1
InChIInChI=1S/C13H18Cl2N4O2/c14-9-6-11(15)12(18-7-9)16-3-4-17-13(20)19-8-10-2-1-5-21-10/h6-7,10H,1-5,8H2,(H,16,18)(H2,17,19,20)/t10-/m1/s1
InChIKeyLCJDFHDITAKVRF-SNVBAGLBSA-N
XLogP2.28
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 52.28
H-Bond Donors ≤ 53
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
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 55722300
1-(3,5-dichlorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 6466967
4-cyclopentyl-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]piperazine-1-carboxamide
CID 55808870
2-[2-(2,4-dichlorophenyl)ethylamino]-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
CID 109252395
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-4-methylazepane-1-carboxamide
CID 71883141
1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 97262264
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120991
6-[2-(2,4-dichlorophenyl)ethylamino]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 109153660
5-bromo-3-chloro-N-(oxan-2-ylmethyl)pyridin-2-amine
CID 103580137
1-(5-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 51427378
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 110894418

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea (CID 51957641) is 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea is O=C(NCCNc1ncc(Cl)cc1Cl)NC[C@H]1CCCO1.
What is the InChIKey of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea?
The InChIKey is LCJDFHDITAKVRF-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18Cl2N4O2/c14-9-6-11(15)12(18-7-9)16-3-4-17-13(20)19-8-10-2-1-5-21-10/h6-7,10H,1-5,8H2,(H,16,18)(H2,17,19,20)/t10-/m1/s1.
What are the key properties of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea?
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea has a molecular weight of 333.22 g/mol, XLogP of 2.28, 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-[[(2R)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 51957641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).