5-[6-[2-(3-methylbutoxy)phenyl]-2-oxo-1H-pyrimidin-4-yl]-1,3-dihydrobenzimidazol-2-one

C22H22N4O3 — CID 59363802

IUPAC5-[6-[2-(3-methylbutoxy)phenyl]-2-oxo-1H-pyrimidin-4-yl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(C)CCOc1ccccc1-c1cc(-c2ccc3[nH]c(=O)[nH]c3c2)nc(=O)[nH]1
InChIInChI=1S/C22H22N4O3/c1-13(2)9-10-29-20-6-4-3-5-15(20)18-12-17(24-22(28)25-18)14-7-8-16-19(11-14)26-21(27)23-16/h3-8,11-13H,9-10H2,1-2H3,(H2,23,26,27)(H,24,25,28)
InChIKeyVBBJFWLCDBCZBA-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.70
Rot. Bonds6

About 5-[6-[2-(3-methylbutoxy)phenyl]-2-oxo-1H-pyrimidin-4-yl]-1,3-dihydrobenzimidazol-2-one

5-[6-[2-(3-methylbutoxy)phenyl]-2-oxo-1H-pyrimidin-4-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 59363802) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 5-[6-[2-(3-methylbutoxy)phenyl]-2-oxo-1H-pyrimidin-4-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[6-[2-(3-methylbutoxy)phenyl]-2-oxo-1H-pyrimidin-4-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID59363802
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name5-[6-[2-(3-methylbutoxy)phenyl]-2-oxo-1H-pyrimidin-4-yl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(C)CCOc1ccccc1-c1cc(-c2ccc3[nH]c(=O)[nH]c3c2)nc(=O)[nH]1
InChIInChI=1S/C22H22N4O3/c1-13(2)9-10-29-20-6-4-3-5-15(20)18-12-17(24-22(28)25-18)14-7-8-16-19(11-14)26-21(27)23-16/h3-8,11-13H,9-10H2,1-2H3,(H2,23,26,27)(H,24,25,28)
InChIKeyVBBJFWLCDBCZBA-UHFFFAOYSA-N
XLogP3.70
TPSA103.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
CID 10428464
1-{1-[3-(2-Ethyl-phenoxy)-4-methyl-pentyl]-piperidin-4-yl}-1,3-dihydro-benzoimidazol-2-one
CID 44391092
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-heptoxyphenyl)urea
CID 137633063
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-(3-methylbutoxy)phenyl]urea
CID 137636199
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-(2-methylpropoxy)phenyl]urea
CID 137638344
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-(2-ethylbutoxy)phenyl]urea
CID 137638648
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-phenylmethoxyphenyl)urea
CID 137641904
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-(4-methylpentoxy)phenyl]urea
CID 137642861
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-octoxyphenyl)urea
CID 137651206
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-nonoxyphenyl)urea
CID 137656272
5-[1-[(4-Ethoxyphenyl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 53533494
5-[1-[(2-Methoxyphenyl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 71942718

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(3-methylbutoxy)phenyl]-2-oxo-1H-pyrimidin-4-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[6-[2-(3-methylbutoxy)phenyl]-2-oxo-1H-pyrimidin-4-yl]-1,3-dihydrobenzimidazol-2-one (CID 59363802) is 5-[6-[2-(3-methylbutoxy)phenyl]-2-oxo-1H-pyrimidin-4-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[6-[2-(3-methylbutoxy)phenyl]-2-oxo-1H-pyrimidin-4-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[6-[2-(3-methylbutoxy)phenyl]-2-oxo-1H-pyrimidin-4-yl]-1,3-dihydrobenzimidazol-2-one is CC(C)CCOc1ccccc1-c1cc(-c2ccc3[nH]c(=O)[nH]c3c2)nc(=O)[nH]1.
What is the InChIKey of 5-[6-[2-(3-methylbutoxy)phenyl]-2-oxo-1H-pyrimidin-4-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is VBBJFWLCDBCZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-13(2)9-10-29-20-6-4-3-5-15(20)18-12-17(24-22(28)25-18)14-7-8-16-19(11-14)26-21(27)23-16/h3-8,11-13H,9-10H2,1-2H3,(H2,23,26,27)(H,24,25,28).
What are the key properties of 5-[6-[2-(3-methylbutoxy)phenyl]-2-oxo-1H-pyrimidin-4-yl]-1,3-dihydrobenzimidazol-2-one?
5-[6-[2-(3-methylbutoxy)phenyl]-2-oxo-1H-pyrimidin-4-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 390.44 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(3-methylbutoxy)phenyl]-2-oxo-1H-pyrimidin-4-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 59363802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).