4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboximidoyl fluoride

C18H17FN4O2 — CID 145480210

IUPAC4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboximidoyl fluoride
SMILES[H]/N=C(\F)c1c(N/C(C=C)=C/C=C)nc(-c2cccc(OC)c2)[nH]c1=O
InChIInChI=1S/C18H17FN4O2/c1-4-7-12(5-2)21-17-14(15(19)20)18(24)23-16(22-17)11-8-6-9-13(10-11)25-3/h4-10,20H,1-2H2,3H3,(H2,21,22,23,24)/b12-7+,20-15-
InChIKeyOJRWCYXVPFVTOT-JSNWSPKXSA-N
MW340.36 g/mol
LogP3.41
Rot. Bonds7

About 4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboximidoyl fluoride

4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboximidoyl fluoride (PubChem CID 145480210) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is 4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboximidoyl fluoride.

Molecular Properties

Compound Name4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboximidoyl fluoride
PubChem CID145480210
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboximidoyl fluoride
SMILES[H]/N=C(\F)c1c(N/C(C=C)=C/C=C)nc(-c2cccc(OC)c2)[nH]c1=O
InChIInChI=1S/C18H17FN4O2/c1-4-7-12(5-2)21-17-14(15(19)20)18(24)23-16(22-17)11-8-6-9-13(10-11)25-3/h4-10,20H,1-2H2,3H3,(H2,21,22,23,24)/b12-7+,20-15-
InChIKeyOJRWCYXVPFVTOT-JSNWSPKXSA-N
XLogP3.41
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboximidoyl fluoride?
The IUPAC name of 4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboximidoyl fluoride (CID 145480210) is 4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboximidoyl fluoride.
What is the SMILES notation for 4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboximidoyl fluoride?
The canonical SMILES for 4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboximidoyl fluoride is [H]/N=C(\F)c1c(N/C(C=C)=C/C=C)nc(-c2cccc(OC)c2)[nH]c1=O.
What is the InChIKey of 4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboximidoyl fluoride?
The InChIKey is OJRWCYXVPFVTOT-JSNWSPKXSA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-4-7-12(5-2)21-17-14(15(19)20)18(24)23-16(22-17)11-8-6-9-13(10-11)25-3/h4-10,20H,1-2H2,3H3,(H2,21,22,23,24)/b12-7+,20-15-.
What are the key properties of 4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboximidoyl fluoride?
4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboximidoyl fluoride has a molecular weight of 340.36 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboximidoyl fluoride is sourced from PubChem (CID 145480210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).