2-(4-acetylpiperazin-1-yl)-N-(3-methoxypropyl)-4-(3-methylphenyl)pyrimidine-5-carboxamide

C22H29N5O3 — CID 59421345

IUPAC2-(4-acetylpiperazin-1-yl)-N-(3-methoxypropyl)-4-(3-methylphenyl)pyrimidine-5-carboxamide
SMILESCOCCCNC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1cccc(C)c1
InChIInChI=1S/C22H29N5O3/c1-16-6-4-7-18(14-16)20-19(21(29)23-8-5-13-30-3)15-24-22(25-20)27-11-9-26(10-12-27)17(2)28/h4,6-7,14-15H,5,8-13H2,1-3H3,(H,23,29)
InChIKeyHTHUKSVAKKLOQU-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.89
Rot. Bonds7

About 2-(4-acetylpiperazin-1-yl)-N-(3-methoxypropyl)-4-(3-methylphenyl)pyrimidine-5-carboxamide

2-(4-acetylpiperazin-1-yl)-N-(3-methoxypropyl)-4-(3-methylphenyl)pyrimidine-5-carboxamide (PubChem CID 59421345) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-N-(3-methoxypropyl)-4-(3-methylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-N-(3-methoxypropyl)-4-(3-methylphenyl)pyrimidine-5-carboxamide
PubChem CID59421345
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name2-(4-acetylpiperazin-1-yl)-N-(3-methoxypropyl)-4-(3-methylphenyl)pyrimidine-5-carboxamide
SMILESCOCCCNC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1cccc(C)c1
InChIInChI=1S/C22H29N5O3/c1-16-6-4-7-18(14-16)20-19(21(29)23-8-5-13-30-3)15-24-22(25-20)27-11-9-26(10-12-27)17(2)28/h4,6-7,14-15H,5,8-13H2,1-3H3,(H,23,29)
InChIKeyHTHUKSVAKKLOQU-UHFFFAOYSA-N
XLogP1.89
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-(3-methoxypropyl)-4-(3-methylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-(3-methoxypropyl)-4-(3-methylphenyl)pyrimidine-5-carboxamide (CID 59421345) is 2-(4-acetylpiperazin-1-yl)-N-(3-methoxypropyl)-4-(3-methylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-N-(3-methoxypropyl)-4-(3-methylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-N-(3-methoxypropyl)-4-(3-methylphenyl)pyrimidine-5-carboxamide is COCCCNC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1cccc(C)c1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-N-(3-methoxypropyl)-4-(3-methylphenyl)pyrimidine-5-carboxamide?
The InChIKey is HTHUKSVAKKLOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-16-6-4-7-18(14-16)20-19(21(29)23-8-5-13-30-3)15-24-22(25-20)27-11-9-26(10-12-27)17(2)28/h4,6-7,14-15H,5,8-13H2,1-3H3,(H,23,29).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-N-(3-methoxypropyl)-4-(3-methylphenyl)pyrimidine-5-carboxamide?
2-(4-acetylpiperazin-1-yl)-N-(3-methoxypropyl)-4-(3-methylphenyl)pyrimidine-5-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-N-(3-methoxypropyl)-4-(3-methylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 59421345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).