4-chloro-N-(2-methyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine

C16H17ClF3N5 — CID 123924474

IUPAC4-chloro-N-(2-methyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C16H17ClF3N5/c1-10-8-11(25-6-4-21-5-7-25)2-3-13(10)23-15-22-9-12(14(17)24-15)16(18,19)20/h2-3,8-9,21H,4-7H2,1H3,(H,22,23,24)
InChIKeyDPLKOFGIKFZRCF-UHFFFAOYSA-N
MW371.79 g/mol
LogP3.61
Rot. Bonds3

About 4-chloro-N-(2-methyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine

4-chloro-N-(2-methyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 123924474) has the molecular formula C16H17ClF3N5 and a molecular weight of 371.79 g/mol. Its IUPAC name is 4-chloro-N-(2-methyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(2-methyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID123924474
Molecular FormulaC16H17ClF3N5
Molecular Weight371.79 g/mol
Exact Mass371.11
IUPAC Name4-chloro-N-(2-methyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C16H17ClF3N5/c1-10-8-11(25-6-4-21-5-7-25)2-3-13(10)23-15-22-9-12(14(17)24-15)16(18,19)20/h2-3,8-9,21H,4-7H2,1H3,(H,22,23,24)
InChIKeyDPLKOFGIKFZRCF-UHFFFAOYSA-N
XLogP3.61
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118464953
4-chloro-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 89309534
4-chloro-N-[2-cyclopropyl-4-[(3R)-3-ethyl-4-methylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170569837
N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497273
4-(3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-N-(2-ethyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170569798
3-tert-butyl-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonylpiperidine-1-carboxylic acid
CID 174235478
2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine
CID 170310251
2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol
CID 177118070
5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747
tert-butyl 4-[4-[[4-[2-(3-methoxycarbonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]piperazine-1-carboxylate
CID 123966258
7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methoxymethane
CID 170570025
N-[2-methyl-4-(4-piperazin-1-ylbutylsulfinyl)phenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170954031

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-chloro-N-(2-methyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 123924474) is 4-chloro-N-(2-methyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-(2-methyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-(2-methyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of 4-chloro-N-(2-methyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is DPLKOFGIKFZRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N5/c1-10-8-11(25-6-4-21-5-7-25)2-3-13(10)23-15-22-9-12(14(17)24-15)16(18,19)20/h2-3,8-9,21H,4-7H2,1H3,(H,22,23,24).
What are the key properties of 4-chloro-N-(2-methyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?
4-chloro-N-(2-methyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 371.79 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 123924474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).