6-chloro-2-(2-phenylhydrazinyl)-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine

C19H14ClF6N5 — CID 59833601

IUPAC6-chloro-2-(2-phenylhydrazinyl)-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
SMILESC[C@H](Nc1nc(NNc2ccccc2)nc(Cl)c1-c1c(F)cc(F)cc1F)C(F)(F)F
InChIInChI=1S/C19H14ClF6N5/c1-9(19(24,25)26)27-17-15(14-12(22)7-10(21)8-13(14)23)16(20)28-18(29-17)31-30-11-5-3-2-4-6-11/h2-9,30H,1H3,(H2,27,28,29,31)/t9-/m0/s1
InChIKeyIICODLKDSKHPRX-VIFPVBQESA-N
MW461.80 g/mol
LogP6.02
Rot. Bonds6

About 6-chloro-2-(2-phenylhydrazinyl)-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine

6-chloro-2-(2-phenylhydrazinyl)-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine (PubChem CID 59833601) has the molecular formula C19H14ClF6N5 and a molecular weight of 461.80 g/mol. Its IUPAC name is 6-chloro-2-(2-phenylhydrazinyl)-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-(2-phenylhydrazinyl)-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
PubChem CID59833601
Molecular FormulaC19H14ClF6N5
Molecular Weight461.80 g/mol
Exact Mass461.08
IUPAC Name6-chloro-2-(2-phenylhydrazinyl)-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
SMILESC[C@H](Nc1nc(NNc2ccccc2)nc(Cl)c1-c1c(F)cc(F)cc1F)C(F)(F)F
InChIInChI=1S/C19H14ClF6N5/c1-9(19(24,25)26)27-17-15(14-12(22)7-10(21)8-13(14)23)16(20)28-18(29-17)31-30-11-5-3-2-4-6-11/h2-9,30H,1H3,(H2,27,28,29,31)/t9-/m0/s1
InChIKeyIICODLKDSKHPRX-VIFPVBQESA-N
XLogP6.02
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.80
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-hydrazinyl-5-(2,4,6-trifluorophenyl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidin-4-amine
CID 73002031
6-chloro-2-N-(propan-2-ylideneamino)-5-(2,4,6-trifluorophenyl)-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-2,4-diamine
CID 86606161
6-chloro-2-pyridin-2-yl-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
CID 11293409
6-chloro-2-pyrazin-2-yl-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
CID 11281927
5-chloro-6-(2,4,6-trifluorophenyl)-N-(1,1,1-trifluoropropan-2-yl)triazolo[1,5-a]pyrimidin-7-amine
CID 149159512
N-[(2R)-1,1,1-trifluoropropan-2-yl]aniline
CID 170589849
6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyridin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine;hydrochloride
CID 25211683
6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazol-1-yl-N-(1,1,1-trifluoropropan-2-yl)pyrimidin-4-amine
CID 11785418
6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
CID 11329598
4,6-dichloro-5-(4-fluorophenyl)-N-phenylpyrimidin-2-amine
CID 86045434
6-chloro-N-(3,3-difluorobutan-2-yl)-5-[2,6-difluoro-4-[2-(methylamino)ethoxy]phenyl]-2-pyridin-2-ylpyrimidin-4-amine
CID 123670476
3-chloro-5-fluoro-N-(2,2,2-trifluoro-1-phenylethyl)aniline
CID 107365097

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2-phenylhydrazinyl)-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-(2-phenylhydrazinyl)-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine (CID 59833601) is 6-chloro-2-(2-phenylhydrazinyl)-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-(2-phenylhydrazinyl)-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-(2-phenylhydrazinyl)-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine is C[C@H](Nc1nc(NNc2ccccc2)nc(Cl)c1-c1c(F)cc(F)cc1F)C(F)(F)F.
What is the InChIKey of 6-chloro-2-(2-phenylhydrazinyl)-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?
The InChIKey is IICODLKDSKHPRX-VIFPVBQESA-N. The full InChI is InChI=1S/C19H14ClF6N5/c1-9(19(24,25)26)27-17-15(14-12(22)7-10(21)8-13(14)23)16(20)28-18(29-17)31-30-11-5-3-2-4-6-11/h2-9,30H,1H3,(H2,27,28,29,31)/t9-/m0/s1.
What are the key properties of 6-chloro-2-(2-phenylhydrazinyl)-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?
6-chloro-2-(2-phenylhydrazinyl)-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine has a molecular weight of 461.80 g/mol, XLogP of 6.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2-phenylhydrazinyl)-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 59833601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).