4-N-[(3E,5Z)-7-fluoroocta-1,3,5-trien-4-yl]-2-N-phenylpyrimidine-2,4-diamine

C18H19FN4 — CID 143799151

IUPAC4-N-[(3E,5Z)-7-fluoroocta-1,3,5-trien-4-yl]-2-N-phenylpyrimidine-2,4-diamine
SMILESC=C/C=C(\C=C/C(C)F)Nc1ccnc(Nc2ccccc2)n1
InChIInChI=1S/C18H19FN4/c1-3-7-15(11-10-14(2)19)21-17-12-13-20-18(23-17)22-16-8-5-4-6-9-16/h3-14H,1H2,2H3,(H2,20,21,22,23)/b11-10-,15-7+
InChIKeyAYMOULBCAUOFFT-LVDYVNFFSA-N
MW310.38 g/mol
LogP4.62
Rot. Bonds7

About 4-N-[(3E,5Z)-7-fluoroocta-1,3,5-trien-4-yl]-2-N-phenylpyrimidine-2,4-diamine

4-N-[(3E,5Z)-7-fluoroocta-1,3,5-trien-4-yl]-2-N-phenylpyrimidine-2,4-diamine (PubChem CID 143799151) has the molecular formula C18H19FN4 and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-N-[(3E,5Z)-7-fluoroocta-1,3,5-trien-4-yl]-2-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3E,5Z)-7-fluoroocta-1,3,5-trien-4-yl]-2-N-phenylpyrimidine-2,4-diamine
PubChem CID143799151
Molecular FormulaC18H19FN4
Molecular Weight310.38 g/mol
Exact Mass310.16
IUPAC Name4-N-[(3E,5Z)-7-fluoroocta-1,3,5-trien-4-yl]-2-N-phenylpyrimidine-2,4-diamine
SMILESC=C/C=C(\C=C/C(C)F)Nc1ccnc(Nc2ccccc2)n1
InChIInChI=1S/C18H19FN4/c1-3-7-15(11-10-14(2)19)21-17-12-13-20-18(23-17)22-16-8-5-4-6-9-16/h3-14H,1H2,2H3,(H2,20,21,22,23)/b11-10-,15-7+
InChIKeyAYMOULBCAUOFFT-LVDYVNFFSA-N
XLogP4.62
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyrimidin-2-amine
CID 174359338
2-N-phenyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890568
4-hydrazinyl-N-phenylpyrimidin-2-amine
CID 94672732
4-N-(2,6-diethylphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 112901770
2-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 70186991
(2S)-2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]propan-1-ol
CID 134158145
2-[(2-anilinopyrimidin-4-yl)amino]-2-(4-methylphenyl)ethanol
CID 69186524
N-[3-[[4-[[(2S)-2-methyl-3-methylidenepent-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 58098837
2-N-(4-phenoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882615
4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112883295
4-N-[(4-methylphenyl)methyl]-2-N-phenylpyrimidine-2,4-diamine
CID 112890302
4-N-[(2-fluorophenyl)methyl]-2-N-phenylpyrimidine-2,4-diamine
CID 112891132

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3E,5Z)-7-fluoroocta-1,3,5-trien-4-yl]-2-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3E,5Z)-7-fluoroocta-1,3,5-trien-4-yl]-2-N-phenylpyrimidine-2,4-diamine (CID 143799151) is 4-N-[(3E,5Z)-7-fluoroocta-1,3,5-trien-4-yl]-2-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(3E,5Z)-7-fluoroocta-1,3,5-trien-4-yl]-2-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3E,5Z)-7-fluoroocta-1,3,5-trien-4-yl]-2-N-phenylpyrimidine-2,4-diamine is C=C/C=C(\C=C/C(C)F)Nc1ccnc(Nc2ccccc2)n1.
What is the InChIKey of 4-N-[(3E,5Z)-7-fluoroocta-1,3,5-trien-4-yl]-2-N-phenylpyrimidine-2,4-diamine?
The InChIKey is AYMOULBCAUOFFT-LVDYVNFFSA-N. The full InChI is InChI=1S/C18H19FN4/c1-3-7-15(11-10-14(2)19)21-17-12-13-20-18(23-17)22-16-8-5-4-6-9-16/h3-14H,1H2,2H3,(H2,20,21,22,23)/b11-10-,15-7+.
What are the key properties of 4-N-[(3E,5Z)-7-fluoroocta-1,3,5-trien-4-yl]-2-N-phenylpyrimidine-2,4-diamine?
4-N-[(3E,5Z)-7-fluoroocta-1,3,5-trien-4-yl]-2-N-phenylpyrimidine-2,4-diamine has a molecular weight of 310.38 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3E,5Z)-7-fluoroocta-1,3,5-trien-4-yl]-2-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 143799151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).