4-methyl-2-[(methylideneamino)-[(E)-3-methyl-4-oxo-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-en-2-yl]amino]-1H-pyrimidin-6-one

C17H22F3N5O2 — CID 137128213

IUPAC4-methyl-2-[(methylideneamino)-[(E)-3-methyl-4-oxo-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-en-2-yl]amino]-1H-pyrimidin-6-one
SMILESC=NN(/C(C)=C(\C)C(=O)N1CCC(C(F)(F)F)CC1)c1nc(C)cc(=O)[nH]1
InChIInChI=1S/C17H22F3N5O2/c1-10-9-14(26)23-16(22-10)25(21-4)12(3)11(2)15(27)24-7-5-13(6-8-24)17(18,19)20/h9,13H,4-8H2,1-3H3,(H,22,23,26)/b12-11+
InChIKeyHQCLKFJPWKLADR-VAWYXSNFSA-N
MW385.39 g/mol
LogP2.60
Rot. Bonds4

About 4-methyl-2-[(methylideneamino)-[(E)-3-methyl-4-oxo-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-en-2-yl]amino]-1H-pyrimidin-6-one

4-methyl-2-[(methylideneamino)-[(E)-3-methyl-4-oxo-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-en-2-yl]amino]-1H-pyrimidin-6-one (PubChem CID 137128213) has the molecular formula C17H22F3N5O2 and a molecular weight of 385.39 g/mol. Its IUPAC name is 4-methyl-2-[(methylideneamino)-[(E)-3-methyl-4-oxo-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-en-2-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[(methylideneamino)-[(E)-3-methyl-4-oxo-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-en-2-yl]amino]-1H-pyrimidin-6-one
PubChem CID137128213
Molecular FormulaC17H22F3N5O2
Molecular Weight385.39 g/mol
Exact Mass385.17
IUPAC Name4-methyl-2-[(methylideneamino)-[(E)-3-methyl-4-oxo-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-en-2-yl]amino]-1H-pyrimidin-6-one
SMILESC=NN(/C(C)=C(\C)C(=O)N1CCC(C(F)(F)F)CC1)c1nc(C)cc(=O)[nH]1
InChIInChI=1S/C17H22F3N5O2/c1-10-9-14(26)23-16(22-10)25(21-4)12(3)11(2)15(27)24-7-5-13(6-8-24)17(18,19)20/h9,13H,4-8H2,1-3H3,(H,22,23,26)/b12-11+
InChIKeyHQCLKFJPWKLADR-VAWYXSNFSA-N
XLogP2.60
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(methylideneamino)-[(E)-3-methyl-4-oxo-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-en-2-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[(methylideneamino)-[(E)-3-methyl-4-oxo-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-en-2-yl]amino]-1H-pyrimidin-6-one (CID 137128213) is 4-methyl-2-[(methylideneamino)-[(E)-3-methyl-4-oxo-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-en-2-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[(methylideneamino)-[(E)-3-methyl-4-oxo-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-en-2-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[(methylideneamino)-[(E)-3-methyl-4-oxo-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-en-2-yl]amino]-1H-pyrimidin-6-one is C=NN(/C(C)=C(\C)C(=O)N1CCC(C(F)(F)F)CC1)c1nc(C)cc(=O)[nH]1.
What is the InChIKey of 4-methyl-2-[(methylideneamino)-[(E)-3-methyl-4-oxo-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-en-2-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is HQCLKFJPWKLADR-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H22F3N5O2/c1-10-9-14(26)23-16(22-10)25(21-4)12(3)11(2)15(27)24-7-5-13(6-8-24)17(18,19)20/h9,13H,4-8H2,1-3H3,(H,22,23,26)/b12-11+.
What are the key properties of 4-methyl-2-[(methylideneamino)-[(E)-3-methyl-4-oxo-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-en-2-yl]amino]-1H-pyrimidin-6-one?
4-methyl-2-[(methylideneamino)-[(E)-3-methyl-4-oxo-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-en-2-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 385.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(methylideneamino)-[(E)-3-methyl-4-oxo-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-en-2-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137128213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).