4-cyclopropyl-6-methoxy-N-[(methylideneamino)methylidene]-N'-(1-phenylethyl)pyrimidine-5-carboximidamide;N-methyl-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine

C34H39F3N8O — CID 178172225

IUPAC4-cyclopropyl-6-methoxy-N-[(methylideneamino)methylidene]-N'-(1-phenylethyl)pyrimidine-5-carboximidamide;N-methyl-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine
SMILESC=N/C=N/C(=N\C(C)c1ccccc1)c1c(OC)ncnc1C1CC1.CNCc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1
InChIInChI=1S/C19H21N5O.C15H18F3N3/c1-13(14-7-5-4-6-8-14)24-18(22-11-20-2)16-17(15-9-10-15)21-12-23-19(16)25-3;1-10(2)21-9-13(15(16,17)18)20-14(21)12-6-4-11(5-7-12)8-19-3/h4-8,11-13,15H,2,9-10H2,1,3H3;4-7,9-10,19H,8H2,1-3H3/b22-11+,24-18-;
InChIKeyHRNXQLJRQVPJER-SSFCBAOKSA-N
MW632.74 g/mol
LogP7.47
Rot. Bonds10

About 4-cyclopropyl-6-methoxy-N-[(methylideneamino)methylidene]-N'-(1-phenylethyl)pyrimidine-5-carboximidamide;N-methyl-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine

4-cyclopropyl-6-methoxy-N-[(methylideneamino)methylidene]-N'-(1-phenylethyl)pyrimidine-5-carboximidamide;N-methyl-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine (PubChem CID 178172225) has the molecular formula C34H39F3N8O and a molecular weight of 632.74 g/mol. Its IUPAC name is 4-cyclopropyl-6-methoxy-N-[(methylideneamino)methylidene]-N'-(1-phenylethyl)pyrimidine-5-carboximidamide;N-methyl-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine.

Molecular Properties

Compound Name4-cyclopropyl-6-methoxy-N-[(methylideneamino)methylidene]-N'-(1-phenylethyl)pyrimidine-5-carboximidamide;N-methyl-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine
PubChem CID178172225
Molecular FormulaC34H39F3N8O
Molecular Weight632.74 g/mol
Exact Mass632.32
IUPAC Name4-cyclopropyl-6-methoxy-N-[(methylideneamino)methylidene]-N'-(1-phenylethyl)pyrimidine-5-carboximidamide;N-methyl-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine
SMILESC=N/C=N/C(=N\C(C)c1ccccc1)c1c(OC)ncnc1C1CC1.CNCc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1
InChIInChI=1S/C19H21N5O.C15H18F3N3/c1-13(14-7-5-4-6-8-14)24-18(22-11-20-2)16-17(15-9-10-15)21-12-23-19(16)25-3;1-10(2)21-9-13(15(16,17)18)20-14(21)12-6-4-11(5-7-12)8-19-3/h4-8,11-13,15H,2,9-10H2,1,3H3;4-7,9-10,19H,8H2,1-3H3/b22-11+,24-18-;
InChIKeyHRNXQLJRQVPJER-SSFCBAOKSA-N
XLogP7.47
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.74
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-methoxy-N-[(methylideneamino)methylidene]-N'-(1-phenylethyl)pyrimidine-5-carboximidamide;N-methyl-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine?
The IUPAC name of 4-cyclopropyl-6-methoxy-N-[(methylideneamino)methylidene]-N'-(1-phenylethyl)pyrimidine-5-carboximidamide;N-methyl-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine (CID 178172225) is 4-cyclopropyl-6-methoxy-N-[(methylideneamino)methylidene]-N'-(1-phenylethyl)pyrimidine-5-carboximidamide;N-methyl-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine.
What is the SMILES notation for 4-cyclopropyl-6-methoxy-N-[(methylideneamino)methylidene]-N'-(1-phenylethyl)pyrimidine-5-carboximidamide;N-methyl-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine?
The canonical SMILES for 4-cyclopropyl-6-methoxy-N-[(methylideneamino)methylidene]-N'-(1-phenylethyl)pyrimidine-5-carboximidamide;N-methyl-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine is C=N/C=N/C(=N\C(C)c1ccccc1)c1c(OC)ncnc1C1CC1.CNCc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1.
What is the InChIKey of 4-cyclopropyl-6-methoxy-N-[(methylideneamino)methylidene]-N'-(1-phenylethyl)pyrimidine-5-carboximidamide;N-methyl-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine?
The InChIKey is HRNXQLJRQVPJER-SSFCBAOKSA-N. The full InChI is InChI=1S/C19H21N5O.C15H18F3N3/c1-13(14-7-5-4-6-8-14)24-18(22-11-20-2)16-17(15-9-10-15)21-12-23-19(16)25-3;1-10(2)21-9-13(15(16,17)18)20-14(21)12-6-4-11(5-7-12)8-19-3/h4-8,11-13,15H,2,9-10H2,1,3H3;4-7,9-10,19H,8H2,1-3H3/b22-11+,24-18-;.
What are the key properties of 4-cyclopropyl-6-methoxy-N-[(methylideneamino)methylidene]-N'-(1-phenylethyl)pyrimidine-5-carboximidamide;N-methyl-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine?
4-cyclopropyl-6-methoxy-N-[(methylideneamino)methylidene]-N'-(1-phenylethyl)pyrimidine-5-carboximidamide;N-methyl-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine has a molecular weight of 632.74 g/mol, XLogP of 7.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6-methoxy-N-[(methylideneamino)methylidene]-N'-(1-phenylethyl)pyrimidine-5-carboximidamide;N-methyl-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine is sourced from PubChem (CID 178172225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).