[5-[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide

C18H17ClFN5O3S — CID 91427750

IUPAC[5-[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide
SMILESCOc1ccc(Nc2nc(N=C3C=CCC(=CS(N)(=O)=O)C3)ncc2F)cc1Cl
InChIInChI=1S/C18H17ClFN5O3S/c1-28-16-6-5-13(8-14(16)19)23-17-15(20)9-22-18(25-17)24-12-4-2-3-11(7-12)10-29(21,26)27/h2,4-6,8-10H,3,7H2,1H3,(H2,21,26,27)(H,22,23,25)
InChIKeyIOOAUTKQVJBKBC-UHFFFAOYSA-N
MW437.88 g/mol
LogP3.62
Rot. Bonds5

About [5-[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide

[5-[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide (PubChem CID 91427750) has the molecular formula C18H17ClFN5O3S and a molecular weight of 437.88 g/mol. Its IUPAC name is [5-[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide.

Molecular Properties

Compound Name[5-[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide
PubChem CID91427750
Molecular FormulaC18H17ClFN5O3S
Molecular Weight437.88 g/mol
Exact Mass437.07
IUPAC Name[5-[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide
SMILESCOc1ccc(Nc2nc(N=C3C=CCC(=CS(N)(=O)=O)C3)ncc2F)cc1Cl
InChIInChI=1S/C18H17ClFN5O3S/c1-28-16-6-5-13(8-14(16)19)23-17-15(20)9-22-18(25-17)24-12-4-2-3-11(7-12)10-29(21,26)27/h2,4-6,8-10H,3,7H2,1H3,(H2,21,26,27)(H,22,23,25)
InChIKeyIOOAUTKQVJBKBC-UHFFFAOYSA-N
XLogP3.62
TPSA119.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[5-[4-[[3-(cyanomethylidene)-1,2-dihydroindol-5-yl]amino]-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide
CID 90938234
(E)-[3-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide
CID 25065536
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
[5-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide
CID 68955137
4-N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-N,2-N-bis(2-methylpropyl)pyrimidine-2,4-diamine
CID 155559510
3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol
CID 155546160
2-chloro-5-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22061152
4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide
CID 25123668
3-bromo-2-N-(3-chloro-4-methoxyphenyl)pyridine-2,5-diamine
CID 79531691
4-N-(3-chloro-4-methoxyphenyl)-5-methylpyrimidine-4,6-diamine
CID 80763406
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-fluoro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 139565423
1-N-(3-chloro-4-methoxyphenyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258678

Frequently Asked Questions

What is the IUPAC name of [5-[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide?
The IUPAC name of [5-[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide (CID 91427750) is [5-[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide.
What is the SMILES notation for [5-[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide?
The canonical SMILES for [5-[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide is COc1ccc(Nc2nc(N=C3C=CCC(=CS(N)(=O)=O)C3)ncc2F)cc1Cl.
What is the InChIKey of [5-[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide?
The InChIKey is IOOAUTKQVJBKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O3S/c1-28-16-6-5-13(8-14(16)19)23-17-15(20)9-22-18(25-17)24-12-4-2-3-11(7-12)10-29(21,26)27/h2,4-6,8-10H,3,7H2,1H3,(H2,21,26,27)(H,22,23,25).
What are the key properties of [5-[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide?
[5-[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide has a molecular weight of 437.88 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide is sourced from PubChem (CID 91427750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).