(2E,3E)-N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-2-ethylidene-4-fluoro-N-methylidenehexa-3,5-dienimidamide

C22H28FN5OS — CID 145045137

IUPAC(2E,3E)-N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-2-ethylidene-4-fluoro-N-methylidenehexa-3,5-dienimidamide
SMILESC=C/C(F)=C\C(=C/C)\C(N=C)=N\SCOc1cc(C)c(NC2=NCCCN2)cc1C
InChIInChI=1S/C22H28FN5OS/c1-6-17(13-18(23)7-2)21(24-5)28-30-14-29-20-12-15(3)19(11-16(20)4)27-22-25-9-8-10-26-22/h6-7,11-13H,2,5,8-10,14H2,1,3-4H3,(H2,25,26,27)/b17-6+,18-13+,28-21-
InChIKeyFYEKTUFBNPRKBH-UCLIOGMASA-N
MW429.57 g/mol
LogP5.13
Rot. Bonds8

About (2E,3E)-N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-2-ethylidene-4-fluoro-N-methylidenehexa-3,5-dienimidamide

(2E,3E)-N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-2-ethylidene-4-fluoro-N-methylidenehexa-3,5-dienimidamide (PubChem CID 145045137) has the molecular formula C22H28FN5OS and a molecular weight of 429.57 g/mol. Its IUPAC name is (2E,3E)-N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-2-ethylidene-4-fluoro-N-methylidenehexa-3,5-dienimidamide.

Molecular Properties

Compound Name(2E,3E)-N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-2-ethylidene-4-fluoro-N-methylidenehexa-3,5-dienimidamide
PubChem CID145045137
Molecular FormulaC22H28FN5OS
Molecular Weight429.57 g/mol
Exact Mass429.20
IUPAC Name(2E,3E)-N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-2-ethylidene-4-fluoro-N-methylidenehexa-3,5-dienimidamide
SMILESC=C/C(F)=C\C(=C/C)\C(N=C)=N\SCOc1cc(C)c(NC2=NCCCN2)cc1C
InChIInChI=1S/C22H28FN5OS/c1-6-17(13-18(23)7-2)21(24-5)28-30-14-29-20-12-15(3)19(11-16(20)4)27-22-25-9-8-10-26-22/h6-7,11-13H,2,5,8-10,14H2,1,3-4H3,(H2,25,26,27)/b17-6+,18-13+,28-21-
InChIKeyFYEKTUFBNPRKBH-UCLIOGMASA-N
XLogP5.13
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3E)-N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-2-ethylidene-4-fluoro-N-methylidenehexa-3,5-dienimidamide?
The IUPAC name of (2E,3E)-N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-2-ethylidene-4-fluoro-N-methylidenehexa-3,5-dienimidamide (CID 145045137) is (2E,3E)-N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-2-ethylidene-4-fluoro-N-methylidenehexa-3,5-dienimidamide.
What is the SMILES notation for (2E,3E)-N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-2-ethylidene-4-fluoro-N-methylidenehexa-3,5-dienimidamide?
The canonical SMILES for (2E,3E)-N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-2-ethylidene-4-fluoro-N-methylidenehexa-3,5-dienimidamide is C=C/C(F)=C\C(=C/C)\C(N=C)=N\SCOc1cc(C)c(NC2=NCCCN2)cc1C.
What is the InChIKey of (2E,3E)-N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-2-ethylidene-4-fluoro-N-methylidenehexa-3,5-dienimidamide?
The InChIKey is FYEKTUFBNPRKBH-UCLIOGMASA-N. The full InChI is InChI=1S/C22H28FN5OS/c1-6-17(13-18(23)7-2)21(24-5)28-30-14-29-20-12-15(3)19(11-16(20)4)27-22-25-9-8-10-26-22/h6-7,11-13H,2,5,8-10,14H2,1,3-4H3,(H2,25,26,27)/b17-6+,18-13+,28-21-.
What are the key properties of (2E,3E)-N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-2-ethylidene-4-fluoro-N-methylidenehexa-3,5-dienimidamide?
(2E,3E)-N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-2-ethylidene-4-fluoro-N-methylidenehexa-3,5-dienimidamide has a molecular weight of 429.57 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-2-ethylidene-4-fluoro-N-methylidenehexa-3,5-dienimidamide is sourced from PubChem (CID 145045137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).