N-[1,5-bis[4-(1,1,2,2-tetrafluoroethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine

C27H26F8N4O2 — CID 57142252

IUPACN-[1,5-bis[4-(1,1,2,2-tetrafluoroethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine
SMILESCC1(C)CN=C(NN=C(C=Cc2ccc(OC(F)(F)C(F)F)cc2)C=Cc2ccc(OC(F)(F)C(F)F)cc2)NC1
InChIInChI=1S/C27H26F8N4O2/c1-25(2)15-36-24(37-16-25)39-38-19(9-3-17-5-11-20(12-6-17)40-26(32,33)22(28)29)10-4-18-7-13-21(14-8-18)41-27(34,35)23(30)31/h3-14,22-23H,15-16H2,1-2H3,(H2,36,37,39)
InChIKeyOFBPLFFYLYTIJF-UHFFFAOYSA-N
MW590.52 g/mol
LogP6.82
Rot. Bonds11

About N-[1,5-bis[4-(1,1,2,2-tetrafluoroethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine

N-[1,5-bis[4-(1,1,2,2-tetrafluoroethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine (PubChem CID 57142252) has the molecular formula C27H26F8N4O2 and a molecular weight of 590.52 g/mol. Its IUPAC name is N-[1,5-bis[4-(1,1,2,2-tetrafluoroethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1,5-bis[4-(1,1,2,2-tetrafluoroethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine
PubChem CID57142252
Molecular FormulaC27H26F8N4O2
Molecular Weight590.52 g/mol
Exact Mass590.19
IUPAC NameN-[1,5-bis[4-(1,1,2,2-tetrafluoroethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine
SMILESCC1(C)CN=C(NN=C(C=Cc2ccc(OC(F)(F)C(F)F)cc2)C=Cc2ccc(OC(F)(F)C(F)F)cc2)NC1
InChIInChI=1S/C27H26F8N4O2/c1-25(2)15-36-24(37-16-25)39-38-19(9-3-17-5-11-20(12-6-17)40-26(32,33)22(28)29)10-4-18-7-13-21(14-8-18)41-27(34,35)23(30)31/h3-14,22-23H,15-16H2,1-2H3,(H2,36,37,39)
InChIKeyOFBPLFFYLYTIJF-UHFFFAOYSA-N
XLogP6.82
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,5-bis[4-(1,1,2,2-tetrafluoroethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine?
The IUPAC name of N-[1,5-bis[4-(1,1,2,2-tetrafluoroethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine (CID 57142252) is N-[1,5-bis[4-(1,1,2,2-tetrafluoroethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine.
What is the SMILES notation for N-[1,5-bis[4-(1,1,2,2-tetrafluoroethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine?
The canonical SMILES for N-[1,5-bis[4-(1,1,2,2-tetrafluoroethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine is CC1(C)CN=C(NN=C(C=Cc2ccc(OC(F)(F)C(F)F)cc2)C=Cc2ccc(OC(F)(F)C(F)F)cc2)NC1.
What is the InChIKey of N-[1,5-bis[4-(1,1,2,2-tetrafluoroethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine?
The InChIKey is OFBPLFFYLYTIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F8N4O2/c1-25(2)15-36-24(37-16-25)39-38-19(9-3-17-5-11-20(12-6-17)40-26(32,33)22(28)29)10-4-18-7-13-21(14-8-18)41-27(34,35)23(30)31/h3-14,22-23H,15-16H2,1-2H3,(H2,36,37,39).
What are the key properties of N-[1,5-bis[4-(1,1,2,2-tetrafluoroethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine?
N-[1,5-bis[4-(1,1,2,2-tetrafluoroethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine has a molecular weight of 590.52 g/mol, XLogP of 6.82, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,5-bis[4-(1,1,2,2-tetrafluoroethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine is sourced from PubChem (CID 57142252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).