N-[6-methyl-5-[(E)-1-[2-(methylamino)-4-(methylideneamino)pyrimidin-5-yl]prop-1-en-2-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

C23H21F3N6O — CID 170183795

IUPACN-[6-methyl-5-[(E)-1-[2-(methylamino)-4-(methylideneamino)pyrimidin-5-yl]prop-1-en-2-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESC=Nc1nc(NC)ncc1/C=C(\C)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)cnc1C
InChIInChI=1S/C23H21F3N6O/c1-13(8-16-11-30-22(28-4)32-20(16)27-3)19-10-18(12-29-14(19)2)31-21(33)15-6-5-7-17(9-15)23(24,25)26/h5-12H,3H2,1-2,4H3,(H,31,33)(H,28,30,32)/b13-8+
InChIKeyHNVCDXJRHSMASX-MDWZMJQESA-N
MW454.46 g/mol
LogP5.39
Rot. Bonds6

About N-[6-methyl-5-[(E)-1-[2-(methylamino)-4-(methylideneamino)pyrimidin-5-yl]prop-1-en-2-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[6-methyl-5-[(E)-1-[2-(methylamino)-4-(methylideneamino)pyrimidin-5-yl]prop-1-en-2-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 170183795) has the molecular formula C23H21F3N6O and a molecular weight of 454.46 g/mol. Its IUPAC name is N-[6-methyl-5-[(E)-1-[2-(methylamino)-4-(methylideneamino)pyrimidin-5-yl]prop-1-en-2-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-methyl-5-[(E)-1-[2-(methylamino)-4-(methylideneamino)pyrimidin-5-yl]prop-1-en-2-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID170183795
Molecular FormulaC23H21F3N6O
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC NameN-[6-methyl-5-[(E)-1-[2-(methylamino)-4-(methylideneamino)pyrimidin-5-yl]prop-1-en-2-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESC=Nc1nc(NC)ncc1/C=C(\C)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)cnc1C
InChIInChI=1S/C23H21F3N6O/c1-13(8-16-11-30-22(28-4)32-20(16)27-3)19-10-18(12-29-14(19)2)31-21(33)15-6-5-7-17(9-15)23(24,25)26/h5-12H,3H2,1-2,4H3,(H,31,33)(H,28,30,32)/b13-8+
InChIKeyHNVCDXJRHSMASX-MDWZMJQESA-N
XLogP5.39
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.46
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]boronic acid
CID 153485953
N-[5-[6-(ethylamino)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 166656717
N-[4-methyl-3-[7-methyl-2-(methylamino)-8-oxopyrido[3,4-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 158809590
N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 58829369
2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 71556703
N-[5-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 154684237
N-methyl-4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]pyridine-2-carboxamide
CID 168930262
N-[5-(7-anilino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 162761592
2-methyl-6-(trifluoromethyl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 31883802
N-(1H-pyrazol-4-yl)-3-(trifluoromethyl)benzamide
CID 43429418
4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide
CID 122633671
N-(5-methoxy-3-pyridinyl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68845366

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-[(E)-1-[2-(methylamino)-4-(methylideneamino)pyrimidin-5-yl]prop-1-en-2-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-methyl-5-[(E)-1-[2-(methylamino)-4-(methylideneamino)pyrimidin-5-yl]prop-1-en-2-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 170183795) is N-[6-methyl-5-[(E)-1-[2-(methylamino)-4-(methylideneamino)pyrimidin-5-yl]prop-1-en-2-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-methyl-5-[(E)-1-[2-(methylamino)-4-(methylideneamino)pyrimidin-5-yl]prop-1-en-2-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-methyl-5-[(E)-1-[2-(methylamino)-4-(methylideneamino)pyrimidin-5-yl]prop-1-en-2-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is C=Nc1nc(NC)ncc1/C=C(\C)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)cnc1C.
What is the InChIKey of N-[6-methyl-5-[(E)-1-[2-(methylamino)-4-(methylideneamino)pyrimidin-5-yl]prop-1-en-2-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HNVCDXJRHSMASX-MDWZMJQESA-N. The full InChI is InChI=1S/C23H21F3N6O/c1-13(8-16-11-30-22(28-4)32-20(16)27-3)19-10-18(12-29-14(19)2)31-21(33)15-6-5-7-17(9-15)23(24,25)26/h5-12H,3H2,1-2,4H3,(H,31,33)(H,28,30,32)/b13-8+.
What are the key properties of N-[6-methyl-5-[(E)-1-[2-(methylamino)-4-(methylideneamino)pyrimidin-5-yl]prop-1-en-2-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[6-methyl-5-[(E)-1-[2-(methylamino)-4-(methylideneamino)pyrimidin-5-yl]prop-1-en-2-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 454.46 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-[(E)-1-[2-(methylamino)-4-(methylideneamino)pyrimidin-5-yl]prop-1-en-2-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 170183795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).