N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide

C22H22N4O4 — CID 5072346

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide
SMILESCOc1ccc(CNC(=O)Cn2c3ccccc3c3nc(=O)cc(C)n32)cc1OC
InChIInChI=1S/C22H22N4O4/c1-14-10-20(27)24-22-16-6-4-5-7-17(16)25(26(14)22)13-21(28)23-12-15-8-9-18(29-2)19(11-15)30-3/h4-11H,12-13H2,1-3H3,(H,23,28)
InChIKeyNLBRZAUBRQGRHO-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.29
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide (PubChem CID 5072346) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide
PubChem CID5072346
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide
SMILESCOc1ccc(CNC(=O)Cn2c3ccccc3c3nc(=O)cc(C)n32)cc1OC
InChIInChI=1S/C22H22N4O4/c1-14-10-20(27)24-22-16-6-4-5-7-17(16)25(26(14)22)13-21(28)23-12-15-8-9-18(29-2)19(11-15)30-3/h4-11H,12-13H2,1-3H3,(H,23,28)
InChIKeyNLBRZAUBRQGRHO-UHFFFAOYSA-N
XLogP2.29
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-[2-(2,3,4-trimethoxyphenyl)ethyl]acetamide
CID 3612650
2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 5068847
N-(furan-2-ylmethyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide
CID 5069008
2-(8,9-dimethoxy-4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-[(4-propoxyphenyl)methyl]acetamide
CID 4249781
benzyl-[3-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]propyl]-propan-2-ylazanium
CID 3605519
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7133917
N-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2-oxoindol-1-yl)acetamide
CID 53057385
6-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methylpyrimido[1,2-b]indazol-2-one
CID 3709734
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 46925484
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 2707709
N-[(3,4-dimethoxyphenyl)methyl]-2-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)acetamide
CID 71825727
(2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide
CID 92678667

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide (CID 5072346) is N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide is COc1ccc(CNC(=O)Cn2c3ccccc3c3nc(=O)cc(C)n32)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide?
The InChIKey is NLBRZAUBRQGRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-14-10-20(27)24-22-16-6-4-5-7-17(16)25(26(14)22)13-21(28)23-12-15-8-9-18(29-2)19(11-15)30-3/h4-11H,12-13H2,1-3H3,(H,23,28).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide has a molecular weight of 406.44 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide is sourced from PubChem (CID 5072346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).