4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C17H16F2N4O3 — CID 133435380

IUPAC4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NC2CCOC2c2ccc(F)c(F)c2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C17H16F2N4O3/c1-22-15(10(8-20)16(24)23(2)17(22)25)21-13-5-6-26-14(13)9-3-4-11(18)12(19)7-9/h3-4,7,13-14,21H,5-6H2,1-2H3
InChIKeyQBKPPBMIPZLGFU-UHFFFAOYSA-N
MW362.34 g/mol
LogP1.18
Rot. Bonds3

About 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 133435380) has the molecular formula C17H16F2N4O3 and a molecular weight of 362.34 g/mol. Its IUPAC name is 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID133435380
Molecular FormulaC17H16F2N4O3
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC Name4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NC2CCOC2c2ccc(F)c(F)c2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C17H16F2N4O3/c1-22-15(10(8-20)16(24)23(2)17(22)25)21-13-5-6-26-14(13)9-3-4-11(18)12(19)7-9/h3-4,7,13-14,21H,5-6H2,1-2H3
InChIKeyQBKPPBMIPZLGFU-UHFFFAOYSA-N
XLogP1.18
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 133435380) is 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(NC2CCOC2c2ccc(F)c(F)c2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is QBKPPBMIPZLGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O3/c1-22-15(10(8-20)16(24)23(2)17(22)25)21-13-5-6-26-14(13)9-3-4-11(18)12(19)7-9/h3-4,7,13-14,21H,5-6H2,1-2H3.
What are the key properties of 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 362.34 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 133435380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).