2-N,4-N-bis[[2-fluoro-5-(trifluoromethyl)phenyl]methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine

C27H19F8N7O — CID 139976356

IUPAC2-N,4-N-bis[[2-fluoro-5-(trifluoromethyl)phenyl]methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine
SMILESCOc1ccccc1Nc1cc(NN=Cc2cc(C(F)(F)F)ccc2F)nc(NN=Cc2cc(C(F)(F)F)ccc2F)n1
InChIInChI=1S/C27H19F8N7O/c1-43-22-5-3-2-4-21(22)38-23-12-24(41-36-13-15-10-17(26(30,31)32)6-8-19(15)28)40-25(39-23)42-37-14-16-11-18(27(33,34)35)7-9-20(16)29/h2-14H,1H3,(H3,38,39,40,41,42)
InChIKeyIMSCSQOFWCFHSI-UHFFFAOYSA-N
MW609.48 g/mol
LogP7.44
Rot. Bonds9

About 2-N,4-N-bis[[2-fluoro-5-(trifluoromethyl)phenyl]methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine

2-N,4-N-bis[[2-fluoro-5-(trifluoromethyl)phenyl]methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine (PubChem CID 139976356) has the molecular formula C27H19F8N7O and a molecular weight of 609.48 g/mol. Its IUPAC name is 2-N,4-N-bis[[2-fluoro-5-(trifluoromethyl)phenyl]methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N-bis[[2-fluoro-5-(trifluoromethyl)phenyl]methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine
PubChem CID139976356
Molecular FormulaC27H19F8N7O
Molecular Weight609.48 g/mol
Exact Mass609.15
IUPAC Name2-N,4-N-bis[[2-fluoro-5-(trifluoromethyl)phenyl]methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine
SMILESCOc1ccccc1Nc1cc(NN=Cc2cc(C(F)(F)F)ccc2F)nc(NN=Cc2cc(C(F)(F)F)ccc2F)n1
InChIInChI=1S/C27H19F8N7O/c1-43-22-5-3-2-4-21(22)38-23-12-24(41-36-13-15-10-17(26(30,31)32)6-8-19(15)28)40-25(39-23)42-37-14-16-11-18(27(33,34)35)7-9-20(16)29/h2-14H,1H3,(H3,38,39,40,41,42)
InChIKeyIMSCSQOFWCFHSI-UHFFFAOYSA-N
XLogP7.44
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.48
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-N,4-N-bis[(2-fluorophenyl)methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine
CID 139976572
2-N,4-N-bis[[4-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine
CID 139976010
2-[[[2-[2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-5-methoxyphenol
CID 139976686
2,4-dichloro-6-[[[2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 139976647
6-N-(2-methoxyphenyl)-2-N,4-N-bis[(4-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine
CID 139976033
6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-methoxyphenyl)methylideneamino]pyrimidine-2,4,6-triamine
CID 139976692
4-[[[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol
CID 139976159
6-N-(2-methoxyphenyl)-2-N,4-N-bis[(1-methylimidazol-2-yl)methylideneamino]pyrimidine-2,4,6-triamine
CID 139976179
4-N-(2-methoxyphenyl)-2-methyl-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112878286
5-[[[2-[2-[(5-carboxyfuran-2-yl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]furan-2-carboxylic acid
CID 139976503
6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-nitrophenyl)methylideneamino]pyrimidine-2,4,6-triamine
CID 139976518
6-N-phenyl-2-N,4-N-bis[[2-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4,6-triamine
CID 139976380

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[[2-fluoro-5-(trifluoromethyl)phenyl]methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N,4-N-bis[[2-fluoro-5-(trifluoromethyl)phenyl]methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine (CID 139976356) is 2-N,4-N-bis[[2-fluoro-5-(trifluoromethyl)phenyl]methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N-bis[[2-fluoro-5-(trifluoromethyl)phenyl]methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N-bis[[2-fluoro-5-(trifluoromethyl)phenyl]methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine is COc1ccccc1Nc1cc(NN=Cc2cc(C(F)(F)F)ccc2F)nc(NN=Cc2cc(C(F)(F)F)ccc2F)n1.
What is the InChIKey of 2-N,4-N-bis[[2-fluoro-5-(trifluoromethyl)phenyl]methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine?
The InChIKey is IMSCSQOFWCFHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F8N7O/c1-43-22-5-3-2-4-21(22)38-23-12-24(41-36-13-15-10-17(26(30,31)32)6-8-19(15)28)40-25(39-23)42-37-14-16-11-18(27(33,34)35)7-9-20(16)29/h2-14H,1H3,(H3,38,39,40,41,42).
What are the key properties of 2-N,4-N-bis[[2-fluoro-5-(trifluoromethyl)phenyl]methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine?
2-N,4-N-bis[[2-fluoro-5-(trifluoromethyl)phenyl]methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine has a molecular weight of 609.48 g/mol, XLogP of 7.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[[2-fluoro-5-(trifluoromethyl)phenyl]methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).