5-(3,4-dichlorophenoxy)-4-(1,1-difluorobut-2-enyl)-2-(4,5-dihydro-1H-imidazol-2-ylamino)-1H-pyrimidin-6-one

C17H15Cl2F2N5O2 — CID 137120334

IUPAC5-(3,4-dichlorophenoxy)-4-(1,1-difluorobut-2-enyl)-2-(4,5-dihydro-1H-imidazol-2-ylamino)-1H-pyrimidin-6-one
SMILESCC=CC(F)(F)c1nc(NC2=NCCN2)[nH]c(=O)c1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H15Cl2F2N5O2/c1-2-5-17(20,21)13-12(28-9-3-4-10(18)11(19)8-9)14(27)25-16(24-13)26-15-22-6-7-23-15/h2-5,8H,6-7H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyUZLJUNKVCNXFED-UHFFFAOYSA-N
MW430.24 g/mol
LogP3.91
Rot. Bonds5

About 5-(3,4-dichlorophenoxy)-4-(1,1-difluorobut-2-enyl)-2-(4,5-dihydro-1H-imidazol-2-ylamino)-1H-pyrimidin-6-one

5-(3,4-dichlorophenoxy)-4-(1,1-difluorobut-2-enyl)-2-(4,5-dihydro-1H-imidazol-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 137120334) has the molecular formula C17H15Cl2F2N5O2 and a molecular weight of 430.24 g/mol. Its IUPAC name is 5-(3,4-dichlorophenoxy)-4-(1,1-difluorobut-2-enyl)-2-(4,5-dihydro-1H-imidazol-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3,4-dichlorophenoxy)-4-(1,1-difluorobut-2-enyl)-2-(4,5-dihydro-1H-imidazol-2-ylamino)-1H-pyrimidin-6-one
PubChem CID137120334
Molecular FormulaC17H15Cl2F2N5O2
Molecular Weight430.24 g/mol
Exact Mass429.06
IUPAC Name5-(3,4-dichlorophenoxy)-4-(1,1-difluorobut-2-enyl)-2-(4,5-dihydro-1H-imidazol-2-ylamino)-1H-pyrimidin-6-one
SMILESCC=CC(F)(F)c1nc(NC2=NCCN2)[nH]c(=O)c1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H15Cl2F2N5O2/c1-2-5-17(20,21)13-12(28-9-3-4-10(18)11(19)8-9)14(27)25-16(24-13)26-15-22-6-7-23-15/h2-5,8H,6-7H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyUZLJUNKVCNXFED-UHFFFAOYSA-N
XLogP3.91
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.24
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(ethylamino)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 137167300
5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 161360193
5-(3,4-dichlorophenoxy)-2-(4-methylsulfanyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046786
5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 160710329
2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046875
5-(3,4-dichlorophenoxy)-2-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046796
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046924
5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137045631
5-(3,4-dichlorophenoxy)-2-(1-methyl-5-methylsulfanyl-2H-pyridin-6-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 162595459
5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(1,1-difluoroethyl)-N'-hydroxy-6-oxo-1H-pyrimidine-2-carboximidamide
CID 147174711
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046938
2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046741

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenoxy)-4-(1,1-difluorobut-2-enyl)-2-(4,5-dihydro-1H-imidazol-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-(3,4-dichlorophenoxy)-4-(1,1-difluorobut-2-enyl)-2-(4,5-dihydro-1H-imidazol-2-ylamino)-1H-pyrimidin-6-one (CID 137120334) is 5-(3,4-dichlorophenoxy)-4-(1,1-difluorobut-2-enyl)-2-(4,5-dihydro-1H-imidazol-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3,4-dichlorophenoxy)-4-(1,1-difluorobut-2-enyl)-2-(4,5-dihydro-1H-imidazol-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3,4-dichlorophenoxy)-4-(1,1-difluorobut-2-enyl)-2-(4,5-dihydro-1H-imidazol-2-ylamino)-1H-pyrimidin-6-one is CC=CC(F)(F)c1nc(NC2=NCCN2)[nH]c(=O)c1Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(3,4-dichlorophenoxy)-4-(1,1-difluorobut-2-enyl)-2-(4,5-dihydro-1H-imidazol-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is UZLJUNKVCNXFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F2N5O2/c1-2-5-17(20,21)13-12(28-9-3-4-10(18)11(19)8-9)14(27)25-16(24-13)26-15-22-6-7-23-15/h2-5,8H,6-7H2,1H3,(H3,22,23,24,25,26,27).
What are the key properties of 5-(3,4-dichlorophenoxy)-4-(1,1-difluorobut-2-enyl)-2-(4,5-dihydro-1H-imidazol-2-ylamino)-1H-pyrimidin-6-one?
5-(3,4-dichlorophenoxy)-4-(1,1-difluorobut-2-enyl)-2-(4,5-dihydro-1H-imidazol-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 430.24 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenoxy)-4-(1,1-difluorobut-2-enyl)-2-(4,5-dihydro-1H-imidazol-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137120334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).