2-N-[5-(4-aminophenyl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C22H16ClF3N6 — CID 156768815

IUPAC2-N-[5-(4-aminophenyl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESNc1ccc(-c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)cc1
InChIInChI=1S/C22H16ClF3N6/c23-18-12-29-21(32-20(18)30-17-3-1-2-15(10-17)22(24,25)26)31-19-9-6-14(11-28-19)13-4-7-16(27)8-5-13/h1-12H,27H2,(H2,28,29,30,31,32)
InChIKeyACTYGNXJGLFMRG-UHFFFAOYSA-N
MW456.86 g/mol
LogP6.28
Rot. Bonds5

About 2-N-[5-(4-aminophenyl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

2-N-[5-(4-aminophenyl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 156768815) has the molecular formula C22H16ClF3N6 and a molecular weight of 456.86 g/mol. Its IUPAC name is 2-N-[5-(4-aminophenyl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[5-(4-aminophenyl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID156768815
Molecular FormulaC22H16ClF3N6
Molecular Weight456.86 g/mol
Exact Mass456.11
IUPAC Name2-N-[5-(4-aminophenyl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESNc1ccc(-c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)cc1
InChIInChI=1S/C22H16ClF3N6/c23-18-12-29-21(32-20(18)30-17-3-1-2-15(10-17)22(24,25)26)31-19-9-6-14(11-28-19)13-4-7-16(27)8-5-13/h1-12H,27H2,(H2,28,29,30,31,32)
InChIKeyACTYGNXJGLFMRG-UHFFFAOYSA-N
XLogP6.28
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.86
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-N-[5-(4-aminophenyl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

Azd-3839
CID 46202416
Ngd-8243
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Jnj-38893777
CID 16742146
(4-tert-Butyl-phenyl)-[7-(3-trifluoromethyl-pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-amine
CID 24782891
5-chloro-2-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
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CID 10248318
N-{6-[3-(Piperazin-1-Yl)phenyl]pyridin-2-Yl}-4-(Trifluoromethyl)pyridin-2-Amine
CID 56947354
5-Chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine
CID 2740174
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CID 44820374
N-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 24783142
(3S)-7-fluoro-3-pyridin-4-yl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
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5-fluoro-N,N'-bis(3-methylphenyl)pyrimidine-2,4-diamine
CID 802952

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(4-aminophenyl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[5-(4-aminophenyl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 156768815) is 2-N-[5-(4-aminophenyl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[5-(4-aminophenyl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[5-(4-aminophenyl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Nc1ccc(-c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)cc1.
What is the InChIKey of 2-N-[5-(4-aminophenyl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is ACTYGNXJGLFMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N6/c23-18-12-29-21(32-20(18)30-17-3-1-2-15(10-17)22(24,25)26)31-19-9-6-14(11-28-19)13-4-7-16(27)8-5-13/h1-12H,27H2,(H2,28,29,30,31,32).
What are the key properties of 2-N-[5-(4-aminophenyl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
2-N-[5-(4-aminophenyl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 456.86 g/mol, XLogP of 6.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-(4-aminophenyl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 156768815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).