5-chloro-2,6-dimethyl-N-[(3Z)-3-[(Z)-3-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]prop-1-enyl]hexa-3,5-dienyl]pyrimidin-4-amine

C21H22ClF3N4O2 — CID 118344883

IUPAC5-chloro-2,6-dimethyl-N-[(3Z)-3-[(Z)-3-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]prop-1-enyl]hexa-3,5-dienyl]pyrimidin-4-amine
SMILESC=C/C=C(\C=C/COc1ccc(OC(F)(F)F)nc1)CCNc1nc(C)nc(C)c1Cl
InChIInChI=1S/C21H22ClF3N4O2/c1-4-6-16(10-11-26-20-19(22)14(2)28-15(3)29-20)7-5-12-30-17-8-9-18(27-13-17)31-21(23,24)25/h4-9,13H,1,10-12H2,2-3H3,(H,26,28,29)/b7-5-,16-6+
InChIKeyLKWKSBVTYJIXBB-NHJLLJAQSA-N
MW454.88 g/mol
LogP5.59
Rot. Bonds10

About 5-chloro-2,6-dimethyl-N-[(3Z)-3-[(Z)-3-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]prop-1-enyl]hexa-3,5-dienyl]pyrimidin-4-amine

5-chloro-2,6-dimethyl-N-[(3Z)-3-[(Z)-3-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]prop-1-enyl]hexa-3,5-dienyl]pyrimidin-4-amine (PubChem CID 118344883) has the molecular formula C21H22ClF3N4O2 and a molecular weight of 454.88 g/mol. Its IUPAC name is 5-chloro-2,6-dimethyl-N-[(3Z)-3-[(Z)-3-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]prop-1-enyl]hexa-3,5-dienyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-2,6-dimethyl-N-[(3Z)-3-[(Z)-3-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]prop-1-enyl]hexa-3,5-dienyl]pyrimidin-4-amine
PubChem CID118344883
Molecular FormulaC21H22ClF3N4O2
Molecular Weight454.88 g/mol
Exact Mass454.14
IUPAC Name5-chloro-2,6-dimethyl-N-[(3Z)-3-[(Z)-3-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]prop-1-enyl]hexa-3,5-dienyl]pyrimidin-4-amine
SMILESC=C/C=C(\C=C/COc1ccc(OC(F)(F)F)nc1)CCNc1nc(C)nc(C)c1Cl
InChIInChI=1S/C21H22ClF3N4O2/c1-4-6-16(10-11-26-20-19(22)14(2)28-15(3)29-20)7-5-12-30-17-8-9-18(27-13-17)31-21(23,24)25/h4-9,13H,1,10-12H2,2-3H3,(H,26,28,29)/b7-5-,16-6+
InChIKeyLKWKSBVTYJIXBB-NHJLLJAQSA-N
XLogP5.59
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.88
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-chloro-2,6-dimethyl-N-[(3Z)-3-[(Z)-3-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]prop-1-enyl]hexa-3,5-dienyl]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethoxy-5-methyl-N-(6-methylpyridin-2-yl)pyridin-2-amine
CID 11299520
(5-Chloro-3-ethoxy-pyridin-2-yl)-(6-methyl-pyridin-2-yl)-amine
CID 11448439
4-(5-Chloro-2-methoxyanilino)-2-(3-pyridinyl)-6-trifluoromethylpyrimidine
CID 22732469
(3-Ethoxy-5-pyrimidin-5-yl-pyridin-2-yl)-(6-methyl-pyridin-2-yl)-amine
CID 44404946
4-N-butyl-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidine-2,4-diamine
CID 66575872
N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118049974
[4-Chloro-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidin-2-yl]methanol
CID 135153922
3-(3-Aminopropoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 150997095
US10155760, Example 139
CID 129279900
US10544120, Example 319
CID 135282515
4-(2,2-Dimethylpropylamino)-5-(3-pyridin-3-yloxyprop-1-ynyl)pyrimidine-2-carbonitrile
CID 10471316
(3-Ethoxy-pyridin-2-yl)-(6-trifluoromethyl-pyridin-2-yl)-amine
CID 11231404

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,6-dimethyl-N-[(3Z)-3-[(Z)-3-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]prop-1-enyl]hexa-3,5-dienyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-2,6-dimethyl-N-[(3Z)-3-[(Z)-3-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]prop-1-enyl]hexa-3,5-dienyl]pyrimidin-4-amine (CID 118344883) is 5-chloro-2,6-dimethyl-N-[(3Z)-3-[(Z)-3-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]prop-1-enyl]hexa-3,5-dienyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-2,6-dimethyl-N-[(3Z)-3-[(Z)-3-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]prop-1-enyl]hexa-3,5-dienyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-2,6-dimethyl-N-[(3Z)-3-[(Z)-3-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]prop-1-enyl]hexa-3,5-dienyl]pyrimidin-4-amine is C=C/C=C(\C=C/COc1ccc(OC(F)(F)F)nc1)CCNc1nc(C)nc(C)c1Cl.
What is the InChIKey of 5-chloro-2,6-dimethyl-N-[(3Z)-3-[(Z)-3-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]prop-1-enyl]hexa-3,5-dienyl]pyrimidin-4-amine?
The InChIKey is LKWKSBVTYJIXBB-NHJLLJAQSA-N. The full InChI is InChI=1S/C21H22ClF3N4O2/c1-4-6-16(10-11-26-20-19(22)14(2)28-15(3)29-20)7-5-12-30-17-8-9-18(27-13-17)31-21(23,24)25/h4-9,13H,1,10-12H2,2-3H3,(H,26,28,29)/b7-5-,16-6+.
What are the key properties of 5-chloro-2,6-dimethyl-N-[(3Z)-3-[(Z)-3-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]prop-1-enyl]hexa-3,5-dienyl]pyrimidin-4-amine?
5-chloro-2,6-dimethyl-N-[(3Z)-3-[(Z)-3-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]prop-1-enyl]hexa-3,5-dienyl]pyrimidin-4-amine has a molecular weight of 454.88 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,6-dimethyl-N-[(3Z)-3-[(Z)-3-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]prop-1-enyl]hexa-3,5-dienyl]pyrimidin-4-amine is sourced from PubChem (CID 118344883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).