N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]oxamide

C23H26N6O5 — CID 136641448

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)Nc2cc(C)nn2-c2nc3c(c(=O)[nH]2)CCC3)cc1OC
InChIInChI=1S/C23H26N6O5/c1-13-11-19(29(28-13)23-25-16-6-4-5-15(16)20(30)27-23)26-22(32)21(31)24-10-9-14-7-8-17(33-2)18(12-14)34-3/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,24,31)(H,26,32)(H,25,27,30)
InChIKeyVPKNGMLVQHZBKM-UHFFFAOYSA-N
MW466.50 g/mol
LogP1.07
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]oxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]oxamide (PubChem CID 136641448) has the molecular formula C23H26N6O5 and a molecular weight of 466.50 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]oxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]oxamide
PubChem CID136641448
Molecular FormulaC23H26N6O5
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)Nc2cc(C)nn2-c2nc3c(c(=O)[nH]2)CCC3)cc1OC
InChIInChI=1S/C23H26N6O5/c1-13-11-19(29(28-13)23-25-16-6-4-5-15(16)20(30)27-23)26-22(32)21(31)24-10-9-14-7-8-17(33-2)18(12-14)34-3/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,24,31)(H,26,32)(H,25,27,30)
InChIKeyVPKNGMLVQHZBKM-UHFFFAOYSA-N
XLogP1.07
TPSA140.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]oxamide with MolForge

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Related Compounds

N-cyclohexyl-N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]oxamide
CID 135954203
N'-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 136641392
2-(3,4-dimethoxyphenyl)-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]acetamide
CID 136615565
N-[2-(4-methoxyphenyl)ethyl]-N'-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]oxamide
CID 135954067
3,5-dimethyl-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135551827
4-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]butanamide
CID 135551816
N-[5-methyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-3-yl]-2-methylsulfanylbenzamide
CID 137436427
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;oxalic acid
CID 2855007
2,5-dimethyl-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]furan-3-carboxamide
CID 136636545
N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-oxochromene-3-carboxamide
CID 135551922
N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide
CID 135551878
N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
CID 135551869

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]oxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]oxamide (CID 136641448) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]oxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]oxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]oxamide is COc1ccc(CCNC(=O)C(=O)Nc2cc(C)nn2-c2nc3c(c(=O)[nH]2)CCC3)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]oxamide?
The InChIKey is VPKNGMLVQHZBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5/c1-13-11-19(29(28-13)23-25-16-6-4-5-15(16)20(30)27-23)26-22(32)21(31)24-10-9-14-7-8-17(33-2)18(12-14)34-3/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,24,31)(H,26,32)(H,25,27,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]oxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]oxamide has a molecular weight of 466.50 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]oxamide is sourced from PubChem (CID 136641448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).