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

C16H14ClF6N5 — CID 86606161

IUPAC6-chloro-2-N-(propan-2-ylideneamino)-5-(2,4,6-trifluorophenyl)-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-2,4-diamine
SMILESCC(C)=NNc1nc(Cl)c(-c2c(F)cc(F)cc2F)c(N[C@@H](C)C(F)(F)F)n1
InChIInChI=1S/C16H14ClF6N5/c1-6(2)27-28-15-25-13(17)12(11-9(19)4-8(18)5-10(11)20)14(26-15)24-7(3)16(21,22)23/h4-5,7H,1-3H3,(H2,24,25,26,28)/t7-/m0/s1
InChIKeyFIURRPCBPRLKSS-ZETCQYMHSA-N
MW425.76 g/mol
LogP5.38
Rot. Bonds5

About 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

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 (PubChem CID 86606161) has the molecular formula C16H14ClF6N5 and a molecular weight of 425.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-chloro-2-N-(propan-2-ylideneamino)-5-(2,4,6-trifluorophenyl)-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-2,4-diamine
PubChem CID86606161
Molecular FormulaC16H14ClF6N5
Molecular Weight425.76 g/mol
Exact Mass425.08
IUPAC Name6-chloro-2-N-(propan-2-ylideneamino)-5-(2,4,6-trifluorophenyl)-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-2,4-diamine
SMILESCC(C)=NNc1nc(Cl)c(-c2c(F)cc(F)cc2F)c(N[C@@H](C)C(F)(F)F)n1
InChIInChI=1S/C16H14ClF6N5/c1-6(2)27-28-15-25-13(17)12(11-9(19)4-8(18)5-10(11)20)14(26-15)24-7(3)16(21,22)23/h4-5,7H,1-3H3,(H2,24,25,26,28)/t7-/m0/s1
InChIKeyFIURRPCBPRLKSS-ZETCQYMHSA-N
XLogP5.38
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.76
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-(2-phenylhydrazinyl)-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
CID 59833601
6-chloro-2-pyrazin-2-yl-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
CID 11281927
6-chloro-2-pyridin-2-yl-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
CID 11293409
5-chloro-6-(2,4,6-trifluorophenyl)-N-(1,1,1-trifluoropropan-2-yl)triazolo[1,5-a]pyrimidin-7-amine
CID 149159512
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
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
2-chloro-N-propan-2-yl-3-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyridazin-4-amine;4-chloro-N-propan-2-yl-3-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyridazin-2-amine
CID 161092415
6-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]hexan-2-one
CID 159153257
3-[4-[5-chloro-7-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propan-1-ol
CID 11430883
1-[4-(butan-2-ylamino)-6-chloro-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]pyrazolidin-3-one
CID 25145602

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=NNc1nc(Cl)c(-c2c(F)cc(F)cc2F)c(N[C@@H](C)C(F)(F)F)n1.
What is the InChIKey of 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?
The InChIKey is FIURRPCBPRLKSS-ZETCQYMHSA-N. The full InChI is InChI=1S/C16H14ClF6N5/c1-6(2)27-28-15-25-13(17)12(11-9(19)4-8(18)5-10(11)20)14(26-15)24-7(3)16(21,22)23/h4-5,7H,1-3H3,(H2,24,25,26,28)/t7-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 425.76 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86606161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).