2-N-[(3E,5Z)-3,6-dimethylnona-3,5,8-trien-4-yl]-1-[(3,4,5-trifluorophenyl)methyl]-4H-pyrimidine-2,5-diamine

C22H27F3N4 — CID 145173513

IUPAC2-N-[(3E,5Z)-3,6-dimethylnona-3,5,8-trien-4-yl]-1-[(3,4,5-trifluorophenyl)methyl]-4H-pyrimidine-2,5-diamine
SMILESC=CC/C(C)=C\C(NC1=NCC(N)=CN1Cc1cc(F)c(F)c(F)c1)=C(\C)CC
InChIInChI=1S/C22H27F3N4/c1-5-7-14(3)8-20(15(4)6-2)28-22-27-11-17(26)13-29(22)12-16-9-18(23)21(25)19(24)10-16/h5,8-10,13H,1,6-7,11-12,26H2,2-4H3,(H,27,28)/b14-8-,20-15+
InChIKeyYEAXHBICJACXKI-MTTBYZIPSA-N
MW404.48 g/mol
LogP4.87
Rot. Bonds7

About 2-N-[(3E,5Z)-3,6-dimethylnona-3,5,8-trien-4-yl]-1-[(3,4,5-trifluorophenyl)methyl]-4H-pyrimidine-2,5-diamine

2-N-[(3E,5Z)-3,6-dimethylnona-3,5,8-trien-4-yl]-1-[(3,4,5-trifluorophenyl)methyl]-4H-pyrimidine-2,5-diamine (PubChem CID 145173513) has the molecular formula C22H27F3N4 and a molecular weight of 404.48 g/mol. Its IUPAC name is 2-N-[(3E,5Z)-3,6-dimethylnona-3,5,8-trien-4-yl]-1-[(3,4,5-trifluorophenyl)methyl]-4H-pyrimidine-2,5-diamine.

Molecular Properties

Compound Name2-N-[(3E,5Z)-3,6-dimethylnona-3,5,8-trien-4-yl]-1-[(3,4,5-trifluorophenyl)methyl]-4H-pyrimidine-2,5-diamine
PubChem CID145173513
Molecular FormulaC22H27F3N4
Molecular Weight404.48 g/mol
Exact Mass404.22
IUPAC Name2-N-[(3E,5Z)-3,6-dimethylnona-3,5,8-trien-4-yl]-1-[(3,4,5-trifluorophenyl)methyl]-4H-pyrimidine-2,5-diamine
SMILESC=CC/C(C)=C\C(NC1=NCC(N)=CN1Cc1cc(F)c(F)c(F)c1)=C(\C)CC
InChIInChI=1S/C22H27F3N4/c1-5-7-14(3)8-20(15(4)6-2)28-22-27-11-17(26)13-29(22)12-16-9-18(23)21(25)19(24)10-16/h5,8-10,13H,1,6-7,11-12,26H2,2-4H3,(H,27,28)/b14-8-,20-15+
InChIKeyYEAXHBICJACXKI-MTTBYZIPSA-N
XLogP4.87
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-N-[(3E,5Z)-3,6-dimethylnona-3,5,8-trien-4-yl]-1-[(3,4,5-trifluorophenyl)methyl]-4H-pyrimidine-2,5-diamine with MolForge

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Related Compounds

CID 44419900
CID 44419900
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CID 164608855
(8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164617410
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CID 56679009
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CID 136000627
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CID 10084760
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CID 373924

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3E,5Z)-3,6-dimethylnona-3,5,8-trien-4-yl]-1-[(3,4,5-trifluorophenyl)methyl]-4H-pyrimidine-2,5-diamine?
The IUPAC name of 2-N-[(3E,5Z)-3,6-dimethylnona-3,5,8-trien-4-yl]-1-[(3,4,5-trifluorophenyl)methyl]-4H-pyrimidine-2,5-diamine (CID 145173513) is 2-N-[(3E,5Z)-3,6-dimethylnona-3,5,8-trien-4-yl]-1-[(3,4,5-trifluorophenyl)methyl]-4H-pyrimidine-2,5-diamine.
What is the SMILES notation for 2-N-[(3E,5Z)-3,6-dimethylnona-3,5,8-trien-4-yl]-1-[(3,4,5-trifluorophenyl)methyl]-4H-pyrimidine-2,5-diamine?
The canonical SMILES for 2-N-[(3E,5Z)-3,6-dimethylnona-3,5,8-trien-4-yl]-1-[(3,4,5-trifluorophenyl)methyl]-4H-pyrimidine-2,5-diamine is C=CC/C(C)=C\C(NC1=NCC(N)=CN1Cc1cc(F)c(F)c(F)c1)=C(\C)CC.
What is the InChIKey of 2-N-[(3E,5Z)-3,6-dimethylnona-3,5,8-trien-4-yl]-1-[(3,4,5-trifluorophenyl)methyl]-4H-pyrimidine-2,5-diamine?
The InChIKey is YEAXHBICJACXKI-MTTBYZIPSA-N. The full InChI is InChI=1S/C22H27F3N4/c1-5-7-14(3)8-20(15(4)6-2)28-22-27-11-17(26)13-29(22)12-16-9-18(23)21(25)19(24)10-16/h5,8-10,13H,1,6-7,11-12,26H2,2-4H3,(H,27,28)/b14-8-,20-15+.
What are the key properties of 2-N-[(3E,5Z)-3,6-dimethylnona-3,5,8-trien-4-yl]-1-[(3,4,5-trifluorophenyl)methyl]-4H-pyrimidine-2,5-diamine?
2-N-[(3E,5Z)-3,6-dimethylnona-3,5,8-trien-4-yl]-1-[(3,4,5-trifluorophenyl)methyl]-4H-pyrimidine-2,5-diamine has a molecular weight of 404.48 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3E,5Z)-3,6-dimethylnona-3,5,8-trien-4-yl]-1-[(3,4,5-trifluorophenyl)methyl]-4H-pyrimidine-2,5-diamine is sourced from PubChem (CID 145173513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).