[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[(3S)-4-methyl-3-phenylpiperazin-1-yl]methanone

C17H18F3N5O — CID 99932198

IUPAC[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[(3S)-4-methyl-3-phenylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)c2cnc(N)nc2C(F)(F)F)C[C@@H]1c1ccccc1
InChIInChI=1S/C17H18F3N5O/c1-24-7-8-25(10-13(24)11-5-3-2-4-6-11)15(26)12-9-22-16(21)23-14(12)17(18,19)20/h2-6,9,13H,7-8,10H2,1H3,(H2,21,22,23)/t13-/m1/s1
InChIKeyUOJDGEFCEGGRQV-CYBMUJFWSA-N
MW365.36 g/mol
LogP2.21
Rot. Bonds2

About [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[(3S)-4-methyl-3-phenylpiperazin-1-yl]methanone

[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[(3S)-4-methyl-3-phenylpiperazin-1-yl]methanone (PubChem CID 99932198) has the molecular formula C17H18F3N5O and a molecular weight of 365.36 g/mol. Its IUPAC name is [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[(3S)-4-methyl-3-phenylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[(3S)-4-methyl-3-phenylpiperazin-1-yl]methanone
PubChem CID99932198
Molecular FormulaC17H18F3N5O
Molecular Weight365.36 g/mol
Exact Mass365.15
IUPAC Name[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[(3S)-4-methyl-3-phenylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)c2cnc(N)nc2C(F)(F)F)C[C@@H]1c1ccccc1
InChIInChI=1S/C17H18F3N5O/c1-24-7-8-25(10-13(24)11-5-3-2-4-6-11)15(26)12-9-22-16(21)23-14(12)17(18,19)20/h2-6,9,13H,7-8,10H2,1H3,(H2,21,22,23)/t13-/m1/s1
InChIKeyUOJDGEFCEGGRQV-CYBMUJFWSA-N
XLogP2.21
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chlorophenyl)-(4-methyl-3-phenylpiperazin-1-yl)methanone
CID 110602874
(2-fluorophenyl)-(4-methyl-3-phenylpiperazin-1-yl)methanone
CID 110418472
2-[(3S)-4-methyl-3-phenylpiperazine-1-carbonyl]benzonitrile
CID 99994815
(4-methyl-3-phenylpiperazin-1-yl)-pyridazin-4-ylmethanone
CID 86285379
[(3S)-4-methyl-3-phenylpiperazin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 124989714
(1,3-dimethylpyrazol-4-yl)-[(3R)-4-methyl-3-phenylpiperazin-1-yl]methanone
CID 125001754
(2-methoxyphenyl)-(4-methyl-3-phenylpiperazin-1-yl)methanone
CID 110418480
(2-amino-4-phenylpyrimidin-5-yl)-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone
CID 95869933
(4-methyl-3-phenylpiperazin-1-yl)-(3-methyl-2-pyridinyl)methanone
CID 110098379
[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]methanone
CID 166307402
methyl 4-methyl-3-phenylpiperazine-1-carboxylate
CID 110602881
3-(4-methyl-3-phenylpiperazine-1-carbonyl)-6-propan-2-yl-1H-pyridin-2-one
CID 56880850

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[(3S)-4-methyl-3-phenylpiperazin-1-yl]methanone?
The IUPAC name of [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[(3S)-4-methyl-3-phenylpiperazin-1-yl]methanone (CID 99932198) is [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[(3S)-4-methyl-3-phenylpiperazin-1-yl]methanone.
What is the SMILES notation for [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[(3S)-4-methyl-3-phenylpiperazin-1-yl]methanone?
The canonical SMILES for [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[(3S)-4-methyl-3-phenylpiperazin-1-yl]methanone is CN1CCN(C(=O)c2cnc(N)nc2C(F)(F)F)C[C@@H]1c1ccccc1.
What is the InChIKey of [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[(3S)-4-methyl-3-phenylpiperazin-1-yl]methanone?
The InChIKey is UOJDGEFCEGGRQV-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18F3N5O/c1-24-7-8-25(10-13(24)11-5-3-2-4-6-11)15(26)12-9-22-16(21)23-14(12)17(18,19)20/h2-6,9,13H,7-8,10H2,1H3,(H2,21,22,23)/t13-/m1/s1.
What are the key properties of [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[(3S)-4-methyl-3-phenylpiperazin-1-yl]methanone?
[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[(3S)-4-methyl-3-phenylpiperazin-1-yl]methanone has a molecular weight of 365.36 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[(3S)-4-methyl-3-phenylpiperazin-1-yl]methanone is sourced from PubChem (CID 99932198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).