6-(4-chloro-6-methoxypyrimidin-2-yl)-6-hydroxycyclohexa-2,4-diene-1-carboxamide

C12H12ClN3O3 — CID 87643000

IUPAC6-(4-chloro-6-methoxypyrimidin-2-yl)-6-hydroxycyclohexa-2,4-diene-1-carboxamide
SMILESCOc1cc(Cl)nc(C2(O)C=CC=CC2C(N)=O)n1
InChIInChI=1S/C12H12ClN3O3/c1-19-9-6-8(13)15-11(16-9)12(18)5-3-2-4-7(12)10(14)17/h2-7,18H,1H3,(H2,14,17)
InChIKeyRXGAZYLXJKXNJU-UHFFFAOYSA-N
MW281.70 g/mol
LogP0.55
Rot. Bonds3

About 6-(4-chloro-6-methoxypyrimidin-2-yl)-6-hydroxycyclohexa-2,4-diene-1-carboxamide

6-(4-chloro-6-methoxypyrimidin-2-yl)-6-hydroxycyclohexa-2,4-diene-1-carboxamide (PubChem CID 87643000) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 6-(4-chloro-6-methoxypyrimidin-2-yl)-6-hydroxycyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-(4-chloro-6-methoxypyrimidin-2-yl)-6-hydroxycyclohexa-2,4-diene-1-carboxamide
PubChem CID87643000
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name6-(4-chloro-6-methoxypyrimidin-2-yl)-6-hydroxycyclohexa-2,4-diene-1-carboxamide
SMILESCOc1cc(Cl)nc(C2(O)C=CC=CC2C(N)=O)n1
InChIInChI=1S/C12H12ClN3O3/c1-19-9-6-8(13)15-11(16-9)12(18)5-3-2-4-7(12)10(14)17/h2-7,18H,1H3,(H2,14,17)
InChIKeyRXGAZYLXJKXNJU-UHFFFAOYSA-N
XLogP0.55
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-6-methoxypyrimidin-2-yl)-6-hydroxycyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-(4-chloro-6-methoxypyrimidin-2-yl)-6-hydroxycyclohexa-2,4-diene-1-carboxamide (CID 87643000) is 6-(4-chloro-6-methoxypyrimidin-2-yl)-6-hydroxycyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-(4-chloro-6-methoxypyrimidin-2-yl)-6-hydroxycyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-(4-chloro-6-methoxypyrimidin-2-yl)-6-hydroxycyclohexa-2,4-diene-1-carboxamide is COc1cc(Cl)nc(C2(O)C=CC=CC2C(N)=O)n1.
What is the InChIKey of 6-(4-chloro-6-methoxypyrimidin-2-yl)-6-hydroxycyclohexa-2,4-diene-1-carboxamide?
The InChIKey is RXGAZYLXJKXNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-19-9-6-8(13)15-11(16-9)12(18)5-3-2-4-7(12)10(14)17/h2-7,18H,1H3,(H2,14,17).
What are the key properties of 6-(4-chloro-6-methoxypyrimidin-2-yl)-6-hydroxycyclohexa-2,4-diene-1-carboxamide?
6-(4-chloro-6-methoxypyrimidin-2-yl)-6-hydroxycyclohexa-2,4-diene-1-carboxamide has a molecular weight of 281.70 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-6-methoxypyrimidin-2-yl)-6-hydroxycyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 87643000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).