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

C17H16ClN5O3 — CID 11406175

IUPAC1-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESCC1(COc2ccc(Cl)cc2NC(=O)Nc2cnc(C#N)cn2)COC1
InChIInChI=1S/C17H16ClN5O3/c1-17(8-25-9-17)10-26-14-3-2-11(18)4-13(14)22-16(24)23-15-7-20-12(5-19)6-21-15/h2-4,6-7H,8-10H2,1H3,(H2,21,22,23,24)
InChIKeyPCXWBHWJIHAPAY-UHFFFAOYSA-N
MW373.80 g/mol
LogP3.06
Rot. Bonds5

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

1-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea (PubChem CID 11406175) has the molecular formula C17H16ClN5O3 and a molecular weight of 373.80 g/mol. Its IUPAC name is 1-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea
PubChem CID11406175
Molecular FormulaC17H16ClN5O3
Molecular Weight373.80 g/mol
Exact Mass373.09
IUPAC Name1-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESCC1(COc2ccc(Cl)cc2NC(=O)Nc2cnc(C#N)cn2)COC1
InChIInChI=1S/C17H16ClN5O3/c1-17(8-25-9-17)10-26-14-3-2-11(18)4-13(14)22-16(24)23-15-7-20-12(5-19)6-21-15/h2-4,6-7H,8-10H2,1H3,(H2,21,22,23,24)
InChIKeyPCXWBHWJIHAPAY-UHFFFAOYSA-N
XLogP3.06
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The IUPAC name of 1-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea (CID 11406175) is 1-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea.
What is the SMILES notation for 1-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The canonical SMILES for 1-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea is CC1(COc2ccc(Cl)cc2NC(=O)Nc2cnc(C#N)cn2)COC1.
What is the InChIKey of 1-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The InChIKey is PCXWBHWJIHAPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3/c1-17(8-25-9-17)10-26-14-3-2-11(18)4-13(14)22-16(24)23-15-7-20-12(5-19)6-21-15/h2-4,6-7H,8-10H2,1H3,(H2,21,22,23,24).
What are the key properties of 1-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
1-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea has a molecular weight of 373.80 g/mol, XLogP of 3.06, 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-[(3-methyloxetan-3-yl)methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea is sourced from PubChem (CID 11406175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).