1-[3-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one

C21H25FN6O3 — CID 139009306

IUPAC1-[3-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one
SMILESCCOc1ccnc(N2CCCN(C(=O)c3cc(N4CCNC4=O)ccc3F)CC2)n1
InChIInChI=1S/C21H25FN6O3/c1-2-31-18-6-7-23-20(25-18)27-10-3-9-26(12-13-27)19(29)16-14-15(4-5-17(16)22)28-11-8-24-21(28)30/h4-7,14H,2-3,8-13H2,1H3,(H,24,30)
InChIKeyMGVUJPWZIUYOIQ-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.90
Rot. Bonds5

About 1-[3-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one

1-[3-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one (PubChem CID 139009306) has the molecular formula C21H25FN6O3 and a molecular weight of 428.47 g/mol. Its IUPAC name is 1-[3-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one
PubChem CID139009306
Molecular FormulaC21H25FN6O3
Molecular Weight428.47 g/mol
Exact Mass428.20
IUPAC Name1-[3-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one
SMILESCCOc1ccnc(N2CCCN(C(=O)c3cc(N4CCNC4=O)ccc3F)CC2)n1
InChIInChI=1S/C21H25FN6O3/c1-2-31-18-6-7-23-20(25-18)27-10-3-9-26(12-13-27)19(29)16-14-15(4-5-17(16)22)28-11-8-24-21(28)30/h4-7,14H,2-3,8-13H2,1H3,(H,24,30)
InChIKeyMGVUJPWZIUYOIQ-UHFFFAOYSA-N
XLogP1.90
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one with MolForge

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Related Compounds

1-[4-fluoro-3-[4-(1-methylpyrazol-4-yl)piperazine-1-carbonyl]phenyl]imidazolidin-2-one
CID 136511592
1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-4-methyl-1,4-diazepan-5-one
CID 136554095
1-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]imidazolidin-2-one;hydrochloride
CID 119418180
1-[4-fluoro-3-[4-(1-hydroxybutan-2-yl)piperazine-1-carbonyl]phenyl]imidazolidin-2-one
CID 136516507
2-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzaldehyde
CID 87801234
1-[4-fluoro-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]imidazolidin-2-one
CID 136526977
4-ethoxy-2-pyrrolidin-1-ylpyrimidine
CID 59525896
4-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride
CID 10156226
4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 122022127
1-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 133282780
4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024296
1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256811

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one?
The IUPAC name of 1-[3-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one (CID 139009306) is 1-[3-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one.
What is the SMILES notation for 1-[3-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one?
The canonical SMILES for 1-[3-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one is CCOc1ccnc(N2CCCN(C(=O)c3cc(N4CCNC4=O)ccc3F)CC2)n1.
What is the InChIKey of 1-[3-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one?
The InChIKey is MGVUJPWZIUYOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O3/c1-2-31-18-6-7-23-20(25-18)27-10-3-9-26(12-13-27)19(29)16-14-15(4-5-17(16)22)28-11-8-24-21(28)30/h4-7,14H,2-3,8-13H2,1H3,(H,24,30).
What are the key properties of 1-[3-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one?
1-[3-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one has a molecular weight of 428.47 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one is sourced from PubChem (CID 139009306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).