5-fluoro-1-[[4-phosphanyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione

C24H22FN6O3P — CID 155358471

IUPAC5-fluoro-1-[[4-phosphanyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione
SMILESO=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1P)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H22FN6O3P/c25-17-3-1-4-18-20(17)21(32)28-24(34)31(18)14-15-5-6-19(35)16(13-15)22(33)29-9-11-30(12-10-29)23-26-7-2-8-27-23/h1-8,13H,9-12,14,35H2,(H,28,32,34)
InChIKeyOLDSINRZNDRJTF-UHFFFAOYSA-N
MW492.45 g/mol
LogP1.13
Rot. Bonds4

About 5-fluoro-1-[[4-phosphanyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione

5-fluoro-1-[[4-phosphanyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione (PubChem CID 155358471) has the molecular formula C24H22FN6O3P and a molecular weight of 492.45 g/mol. Its IUPAC name is 5-fluoro-1-[[4-phosphanyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[[4-phosphanyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione
PubChem CID155358471
Molecular FormulaC24H22FN6O3P
Molecular Weight492.45 g/mol
Exact Mass492.15
IUPAC Name5-fluoro-1-[[4-phosphanyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione
SMILESO=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1P)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H22FN6O3P/c25-17-3-1-4-18-20(17)21(32)28-24(34)31(18)14-15-5-6-19(35)16(13-15)22(33)29-9-11-30(12-10-29)23-26-7-2-8-27-23/h1-8,13H,9-12,14,35H2,(H,28,32,34)
InChIKeyOLDSINRZNDRJTF-UHFFFAOYSA-N
XLogP1.13
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-fluoro-1-[[4-phosphanyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione with MolForge

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Related Compounds

5-fluoro-1-[[4-fluoro-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione
CID 134324550
1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-dione
CID 71556390
5-fluoro-1-[[4-fluoro-3-[4-[4-[(2-methyl-3-oxo-1-pyridin-2-ylpyrazolo[3,4-b]pyrazin-6-yl)amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione
CID 176870553
ethane;1-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methyl]quinazoline-2,4-dione
CID 145007728
5-fluoro-1-[[4-fluoro-3-[4-[4-[[2-(2-methoxyethyl)-3-oxo-1-pyridin-4-ylpyrazolo[3,4-b]pyrazin-6-yl]amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione
CID 176870558
1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 66546484
1-ethyl-7-propan-2-yl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 39297806
1-benzyl-3-[4-(2-fluorobenzoyl)piperazin-1-yl]quinoxalin-2-one
CID 50837561
1-[[3-(4-ethoxypiperidine-1-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 66548788
1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]quinazoline-2,4-dione
CID 25392952
1-[[4-fluoro-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione
CID 71556016
(2-methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707478

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[[4-phosphanyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione?
The IUPAC name of 5-fluoro-1-[[4-phosphanyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione (CID 155358471) is 5-fluoro-1-[[4-phosphanyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[[4-phosphanyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione?
The canonical SMILES for 5-fluoro-1-[[4-phosphanyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione is O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1P)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 5-fluoro-1-[[4-phosphanyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione?
The InChIKey is OLDSINRZNDRJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN6O3P/c25-17-3-1-4-18-20(17)21(32)28-24(34)31(18)14-15-5-6-19(35)16(13-15)22(33)29-9-11-30(12-10-29)23-26-7-2-8-27-23/h1-8,13H,9-12,14,35H2,(H,28,32,34).
What are the key properties of 5-fluoro-1-[[4-phosphanyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione?
5-fluoro-1-[[4-phosphanyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione has a molecular weight of 492.45 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[[4-phosphanyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 155358471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).