1-[5-chloro-2-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea

C18H18ClN5O3 — CID 59158566

IUPAC1-[5-chloro-2-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESN#Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OC[C@@H]2CCCCO2)cn1
InChIInChI=1S/C18H18ClN5O3/c19-12-4-5-16(27-11-14-3-1-2-6-26-14)15(7-12)23-18(25)24-17-10-21-13(8-20)9-22-17/h4-5,7,9-10,14H,1-3,6,11H2,(H2,22,23,24,25)/t14-/m0/s1
InChIKeyKMRYPOZZJSLKCA-AWEZNQCLSA-N
MW387.83 g/mol
LogP3.59
Rot. Bonds5

About 1-[5-chloro-2-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea

1-[5-chloro-2-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea (PubChem CID 59158566) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is 1-[5-chloro-2-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-2-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea
PubChem CID59158566
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC Name1-[5-chloro-2-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESN#Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OC[C@@H]2CCCCO2)cn1
InChIInChI=1S/C18H18ClN5O3/c19-12-4-5-16(27-11-14-3-1-2-6-26-14)15(7-12)23-18(25)24-17-10-21-13(8-20)9-22-17/h4-5,7,9-10,14H,1-3,6,11H2,(H2,22,23,24,25)/t14-/m0/s1
InChIKeyKMRYPOZZJSLKCA-AWEZNQCLSA-N
XLogP3.59
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-(2-hydroxyethyl)urea
CID 95265922
3-amino-N-[5-chloro-2-[[(2R)-oxan-2-yl]methoxy]phenyl]pyrazine-2-carboxamide
CID 99823794
1-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-(5-cyanopyrazin-2-yl)urea
CID 45270354
2-[[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976807
1-[5-chloro-2-[[(2R)-4-ethyloxan-2-yl]methoxy]phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]urea
CID 163481062
N-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]quinoxaline-2-carboxamide
CID 94645848
4-[5-chloro-2-(oxan-2-ylmethoxy)anilino]cyclohexane-1-carboxylic acid
CID 122033171
4-amino-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]butanamide;hydrochloride
CID 119300240
3-amino-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]cyclohexane-1-carboxamide
CID 119743204
6-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]pyridine-2,6-dicarboxamide
CID 102561239
ethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate
CID 52505583
3-(2-aminophenyl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]propanamide
CID 120609593

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The IUPAC name of 1-[5-chloro-2-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea (CID 59158566) is 1-[5-chloro-2-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea.
What is the SMILES notation for 1-[5-chloro-2-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The canonical SMILES for 1-[5-chloro-2-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea is N#Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OC[C@@H]2CCCCO2)cn1.
What is the InChIKey of 1-[5-chloro-2-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The InChIKey is KMRYPOZZJSLKCA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18ClN5O3/c19-12-4-5-16(27-11-14-3-1-2-6-26-14)15(7-12)23-18(25)24-17-10-21-13(8-20)9-22-17/h4-5,7,9-10,14H,1-3,6,11H2,(H2,22,23,24,25)/t14-/m0/s1.
What are the key properties of 1-[5-chloro-2-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
1-[5-chloro-2-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea has a molecular weight of 387.83 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea is sourced from PubChem (CID 59158566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).