1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-dione

C25H27FN6O3 — CID 71556390

IUPAC1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-dione
SMILESO=C(c1cc(Cn2c3c(c(=O)[nH]c2=O)CCCCC3)ccc1F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C25H27FN6O3/c26-20-8-7-17(16-32-21-6-3-1-2-5-18(21)22(33)29-25(32)35)15-19(20)23(34)30-11-13-31(14-12-30)24-27-9-4-10-28-24/h4,7-10,15H,1-3,5-6,11-14,16H2,(H,29,33,35)
InChIKeyAXYPAKSKTFYACQ-UHFFFAOYSA-N
MW478.53 g/mol
LogP1.75
Rot. Bonds4

About 1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-dione

1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-dione (PubChem CID 71556390) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is 1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-dione
PubChem CID71556390
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Name1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-dione
SMILESO=C(c1cc(Cn2c3c(c(=O)[nH]c2=O)CCCCC3)ccc1F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C25H27FN6O3/c26-20-8-7-17(16-32-21-6-3-1-2-5-18(21)22(33)29-25(32)35)15-19(20)23(34)30-11-13-31(14-12-30)24-27-9-4-10-28-24/h4,7-10,15H,1-3,5-6,11-14,16H2,(H,29,33,35)
InChIKeyAXYPAKSKTFYACQ-UHFFFAOYSA-N
XLogP1.75
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-fluoro-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione
CID 71556016
5-fluoro-1-[[4-phosphanyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione
CID 155358471
1-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione
CID 71555884
1-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione
CID 172538064
1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 66546484
5-fluoro-1-[[4-fluoro-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione
CID 134324550
ethane;1-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methyl]quinazoline-2,4-dione
CID 145007728
3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]propanamide
CID 58720685
1-[[3-(4-ethoxypiperidine-1-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 66548788
4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylic acid
CID 90851854
1-ethyl-7-propan-2-yl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 39297806
[1-[(4-fluorophenyl)methyl]-2,3-dimethylindol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 20940239

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-dione?
The IUPAC name of 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) is 1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-dione is O=C(c1cc(Cn2c3c(c(=O)[nH]c2=O)CCCCC3)ccc1F)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-dione?
The InChIKey is AXYPAKSKTFYACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c26-20-8-7-17(16-32-21-6-3-1-2-5-18(21)22(33)29-25(32)35)15-19(20)23(34)30-11-13-31(14-12-30)24-27-9-4-10-28-24/h4,7-10,15H,1-3,5-6,11-14,16H2,(H,29,33,35).
What are the key properties of 1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-dione?
1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-dione has a molecular weight of 478.53 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-dione is sourced from PubChem (CID 71556390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).