4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[(3E,5E)-3-methyl-6-(methylideneamino)-5-(trifluoromethyl)hexa-3,5-dienyl]amino]pyrimidine-5-carbonitrile

C22H29F3N6O — CID 131992243

IUPAC4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[(3E,5E)-3-methyl-6-(methylideneamino)-5-(trifluoromethyl)hexa-3,5-dienyl]amino]pyrimidine-5-carbonitrile
SMILESC=N/C=C(\C=C(/C)CCNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1)C(F)(F)F
InChIInChI=1S/C22H29F3N6O/c1-14(9-16(13-27-4)22(23,24)25)7-8-28-20-29-12-15(11-26)19(31-20)30-17-5-6-18(32)21(2,3)10-17/h9,12-13,17-18,32H,4-8,10H2,1-3H3,(H2,28,29,30,31)/b14-9+,16-13+/t17-,18+/m1/s1
InChIKeyZWZVVRONLLUWDH-TUOWLFJBSA-N
MW450.51 g/mol
LogP4.59
Rot. Bonds8

About 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[(3E,5E)-3-methyl-6-(methylideneamino)-5-(trifluoromethyl)hexa-3,5-dienyl]amino]pyrimidine-5-carbonitrile

4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[(3E,5E)-3-methyl-6-(methylideneamino)-5-(trifluoromethyl)hexa-3,5-dienyl]amino]pyrimidine-5-carbonitrile (PubChem CID 131992243) has the molecular formula C22H29F3N6O and a molecular weight of 450.51 g/mol. Its IUPAC name is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[(3E,5E)-3-methyl-6-(methylideneamino)-5-(trifluoromethyl)hexa-3,5-dienyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[(3E,5E)-3-methyl-6-(methylideneamino)-5-(trifluoromethyl)hexa-3,5-dienyl]amino]pyrimidine-5-carbonitrile
PubChem CID131992243
Molecular FormulaC22H29F3N6O
Molecular Weight450.51 g/mol
Exact Mass450.24
IUPAC Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[(3E,5E)-3-methyl-6-(methylideneamino)-5-(trifluoromethyl)hexa-3,5-dienyl]amino]pyrimidine-5-carbonitrile
SMILESC=N/C=C(\C=C(/C)CCNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1)C(F)(F)F
InChIInChI=1S/C22H29F3N6O/c1-14(9-16(13-27-4)22(23,24)25)7-8-28-20-29-12-15(11-26)19(31-20)30-17-5-6-18(32)21(2,3)10-17/h9,12-13,17-18,32H,4-8,10H2,1-3H3,(H2,28,29,30,31)/b14-9+,16-13+/t17-,18+/m1/s1
InChIKeyZWZVVRONLLUWDH-TUOWLFJBSA-N
XLogP4.59
TPSA106.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[(3E,5E)-3-methyl-6-(methylideneamino)-5-(trifluoromethyl)hexa-3,5-dienyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[(3E,5E)-3-methyl-6-(methylideneamino)-5-(trifluoromethyl)hexa-3,5-dienyl]amino]pyrimidine-5-carbonitrile (CID 131992243) is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[(3E,5E)-3-methyl-6-(methylideneamino)-5-(trifluoromethyl)hexa-3,5-dienyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[(3E,5E)-3-methyl-6-(methylideneamino)-5-(trifluoromethyl)hexa-3,5-dienyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[(3E,5E)-3-methyl-6-(methylideneamino)-5-(trifluoromethyl)hexa-3,5-dienyl]amino]pyrimidine-5-carbonitrile is C=N/C=C(\C=C(/C)CCNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1)C(F)(F)F.
What is the InChIKey of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[(3E,5E)-3-methyl-6-(methylideneamino)-5-(trifluoromethyl)hexa-3,5-dienyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is ZWZVVRONLLUWDH-TUOWLFJBSA-N. The full InChI is InChI=1S/C22H29F3N6O/c1-14(9-16(13-27-4)22(23,24)25)7-8-28-20-29-12-15(11-26)19(31-20)30-17-5-6-18(32)21(2,3)10-17/h9,12-13,17-18,32H,4-8,10H2,1-3H3,(H2,28,29,30,31)/b14-9+,16-13+/t17-,18+/m1/s1.
What are the key properties of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[(3E,5E)-3-methyl-6-(methylideneamino)-5-(trifluoromethyl)hexa-3,5-dienyl]amino]pyrimidine-5-carbonitrile?
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[(3E,5E)-3-methyl-6-(methylideneamino)-5-(trifluoromethyl)hexa-3,5-dienyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 450.51 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[(3E,5E)-3-methyl-6-(methylideneamino)-5-(trifluoromethyl)hexa-3,5-dienyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 131992243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).