1-[(3,4-dimethoxyphenyl)methyl]-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea

C26H30N6O4 — CID 74924997

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea
SMILESCOc1ccc(CNC(=O)Nc2cc(-c3ccccc3)nn2C2NC(=O)C3CCCC3N2)cc1OC
InChIInChI=1S/C26H30N6O4/c1-35-21-12-11-16(13-22(21)36-2)15-27-26(34)29-23-14-20(17-7-4-3-5-8-17)31-32(23)25-28-19-10-6-9-18(19)24(33)30-25/h3-5,7-8,11-14,18-19,25,28H,6,9-10,15H2,1-2H3,(H,30,33)(H2,27,29,34)
InChIKeyGYILDQDKMFFXCP-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.23
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea

1-[(3,4-dimethoxyphenyl)methyl]-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea (PubChem CID 74924997) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea
PubChem CID74924997
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea
SMILESCOc1ccc(CNC(=O)Nc2cc(-c3ccccc3)nn2C2NC(=O)C3CCCC3N2)cc1OC
InChIInChI=1S/C26H30N6O4/c1-35-21-12-11-16(13-22(21)36-2)15-27-26(34)29-23-14-20(17-7-4-3-5-8-17)31-32(23)25-28-19-10-6-9-18(19)24(33)30-25/h3-5,7-8,11-14,18-19,25,28H,6,9-10,15H2,1-2H3,(H,30,33)(H2,27,29,34)
InChIKeyGYILDQDKMFFXCP-UHFFFAOYSA-N
XLogP3.23
TPSA118.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[(3,4-dimethoxyphenyl)methyl]-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea with MolForge

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea
CID 74924992
1-[(4-fluorophenyl)methyl]-3-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea
CID 74924600
1-benzhydryl-3-[5-methyl-2-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)pyrazol-3-yl]urea
CID 74925022
N-[3-cyclopropyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-2-phenoxyacetamide
CID 74801940
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150163
1-benzyl-3-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]urea
CID 42732916
1-[1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]-3-(4-methylphenyl)urea
CID 74924907
N-benzyl-5-[(3,4-dimethoxyphenyl)methyl]-6-methyl-4-oxo-2-phenyl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 50756719
(7R)-N-(3,4-dimethoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135902199
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenoxyphenyl)urea
CID 52593579
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 90542085
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenoxyethyl)urea
CID 38223348

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea (CID 74924997) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea is COc1ccc(CNC(=O)Nc2cc(-c3ccccc3)nn2C2NC(=O)C3CCCC3N2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea?
The InChIKey is GYILDQDKMFFXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-35-21-12-11-16(13-22(21)36-2)15-27-26(34)29-23-14-20(17-7-4-3-5-8-17)31-32(23)25-28-19-10-6-9-18(19)24(33)30-25/h3-5,7-8,11-14,18-19,25,28H,6,9-10,15H2,1-2H3,(H,30,33)(H2,27,29,34).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea?
1-[(3,4-dimethoxyphenyl)methyl]-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea has a molecular weight of 490.56 g/mol, XLogP of 3.23, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 74924997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).