N-butyl-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

C22H29N7O3 — CID 95920642

IUPACN-butyl-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
SMILESCCCCNC(=O)Cn1nc2cc(N3CCN(c4cccc(OC)c4)CC3)ncn2c1=O
InChIInChI=1S/C22H29N7O3/c1-3-4-8-23-21(30)15-29-22(31)28-16-24-19(14-20(28)25-29)27-11-9-26(10-12-27)17-6-5-7-18(13-17)32-2/h5-7,13-14,16H,3-4,8-12,15H2,1-2H3,(H,23,30)
InChIKeyGAHPPLKWANFCNJ-UHFFFAOYSA-N
MW439.52 g/mol
LogP1.14
Rot. Bonds8

About N-butyl-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

N-butyl-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (PubChem CID 95920642) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-butyl-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
PubChem CID95920642
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC NameN-butyl-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
SMILESCCCCNC(=O)Cn1nc2cc(N3CCN(c4cccc(OC)c4)CC3)ncn2c1=O
InChIInChI=1S/C22H29N7O3/c1-3-4-8-23-21(30)15-29-22(31)28-16-24-19(14-20(28)25-29)27-11-9-26(10-12-27)17-6-5-7-18(13-17)32-2/h5-7,13-14,16H,3-4,8-12,15H2,1-2H3,(H,23,30)
InChIKeyGAHPPLKWANFCNJ-UHFFFAOYSA-N
XLogP1.14
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxy-5-methylphenyl)-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 95920657
2-[(3-methoxyphenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95920674
2-[3-oxo-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 95920681
N-ethyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 78787987
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 38125172
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide
CID 9029313
N-butan-2-yl-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 17401834
N-(3-butoxypropyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290269
N-butyl-4-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111290914
3-(3-methoxyphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide
CID 34251751
2-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55669128
N-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]acetamide
CID 112789670

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?
The IUPAC name of N-butyl-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (CID 95920642) is N-butyl-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-butyl-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?
The canonical SMILES for N-butyl-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is CCCCNC(=O)Cn1nc2cc(N3CCN(c4cccc(OC)c4)CC3)ncn2c1=O.
What is the InChIKey of N-butyl-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?
The InChIKey is GAHPPLKWANFCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-3-4-8-23-21(30)15-29-22(31)28-16-24-19(14-20(28)25-29)27-11-9-26(10-12-27)17-6-5-7-18(13-17)32-2/h5-7,13-14,16H,3-4,8-12,15H2,1-2H3,(H,23,30).
What are the key properties of N-butyl-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?
N-butyl-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide has a molecular weight of 439.52 g/mol, XLogP of 1.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 95920642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).