4-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-2,6-difluorobenzonitrile

C20H23F2N5O3 — CID 19011802

IUPAC4-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-2,6-difluorobenzonitrile
SMILESCn1c(N2CCN(CCCOc3cc(F)c(C#N)c(F)c3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C20H23F2N5O3/c1-24-18(12-19(28)25(2)20(24)29)27-7-5-26(6-8-27)4-3-9-30-14-10-16(21)15(13-23)17(22)11-14/h10-12H,3-9H2,1-2H3
InChIKeyRWWQCGXADQDNHY-UHFFFAOYSA-N
MW419.43 g/mol
LogP0.82
Rot. Bonds6

About 4-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-2,6-difluorobenzonitrile

4-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-2,6-difluorobenzonitrile (PubChem CID 19011802) has the molecular formula C20H23F2N5O3 and a molecular weight of 419.43 g/mol. Its IUPAC name is 4-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-2,6-difluorobenzonitrile
PubChem CID19011802
Molecular FormulaC20H23F2N5O3
Molecular Weight419.43 g/mol
Exact Mass419.18
IUPAC Name4-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-2,6-difluorobenzonitrile
SMILESCn1c(N2CCN(CCCOc3cc(F)c(C#N)c(F)c3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C20H23F2N5O3/c1-24-18(12-19(28)25(2)20(24)29)27-7-5-26(6-8-27)4-3-9-30-14-10-16(21)15(13-23)17(22)11-14/h10-12H,3-9H2,1-2H3
InChIKeyRWWQCGXADQDNHY-UHFFFAOYSA-N
XLogP0.82
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-2,6-difluorobenzonitrile (CID 19011802) is 4-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-2,6-difluorobenzonitrile is Cn1c(N2CCN(CCCOc3cc(F)c(C#N)c(F)c3)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 4-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-2,6-difluorobenzonitrile?
The InChIKey is RWWQCGXADQDNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O3/c1-24-18(12-19(28)25(2)20(24)29)27-7-5-26(6-8-27)4-3-9-30-14-10-16(21)15(13-23)17(22)11-14/h10-12H,3-9H2,1-2H3.
What are the key properties of 4-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-2,6-difluorobenzonitrile?
4-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-2,6-difluorobenzonitrile has a molecular weight of 419.43 g/mol, XLogP of 0.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-2,6-difluorobenzonitrile is sourced from PubChem (CID 19011802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).