[2-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone

C17H17ClF3N5O — CID 109253801

IUPAC[2-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cnc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc2)CC1
InChIInChI=1S/C17H17ClF3N5O/c1-25-4-6-26(7-5-25)15(27)11-9-22-16(23-10-11)24-12-2-3-14(18)13(8-12)17(19,20)21/h2-3,8-10H,4-7H2,1H3,(H,22,23,24)
InChIKeyMYUOMTYULBVICC-UHFFFAOYSA-N
MW399.80 g/mol
LogP3.28
Rot. Bonds3

About [2-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone

[2-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 109253801) has the molecular formula C17H17ClF3N5O and a molecular weight of 399.80 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID109253801
Molecular FormulaC17H17ClF3N5O
Molecular Weight399.80 g/mol
Exact Mass399.11
IUPAC Name[2-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cnc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc2)CC1
InChIInChI=1S/C17H17ClF3N5O/c1-25-4-6-26(7-5-25)15(27)11-9-22-16(23-10-11)24-12-2-3-14(18)13(8-12)17(19,20)21/h2-3,8-10H,4-7H2,1H3,(H,22,23,24)
InChIKeyMYUOMTYULBVICC-UHFFFAOYSA-N
XLogP3.28
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dichloroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250070
1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254688
[6-[4-chloro-3-(trifluoromethyl)anilino]-3-pyridinyl]-morpholin-4-ylmethanone
CID 109153498
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253974
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387728
[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 109250754
3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 21080428
(4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone
CID 109253781
2-chloro-5-hydroxy-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide
CID 11852008
[4-[[4-(cyclopentylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58464688
[4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58464695
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 109168617

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 109253801) is [2-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cnc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc2)CC1.
What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MYUOMTYULBVICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O/c1-25-4-6-26(7-5-25)15(27)11-9-22-16(23-10-11)24-12-2-3-14(18)13(8-12)17(19,20)21/h2-3,8-10H,4-7H2,1H3,(H,22,23,24).
What are the key properties of [2-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
[2-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 399.80 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 109253801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).