1-ethyl-3-heptan-2-yl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

C21H37N7O — CID 111194852

IUPAC1-ethyl-3-heptan-2-yl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESCCCCCC(C)N/C(=N/CCC(=O)N1CCN(c2ncccn2)CC1)NCC
InChIInChI=1S/C21H37N7O/c1-4-6-7-9-18(3)26-20(22-5-2)23-13-10-19(29)27-14-16-28(17-15-27)21-24-11-8-12-25-21/h8,11-12,18H,4-7,9-10,13-17H2,1-3H3,(H2,22,23,26)
InChIKeyWUHAUGGWNYXBFD-UHFFFAOYSA-N
MW403.58 g/mol
LogP2.04
Rot. Bonds10

About 1-ethyl-3-heptan-2-yl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

1-ethyl-3-heptan-2-yl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111194852) has the molecular formula C21H37N7O and a molecular weight of 403.58 g/mol. Its IUPAC name is 1-ethyl-3-heptan-2-yl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-heptan-2-yl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
PubChem CID111194852
Molecular FormulaC21H37N7O
Molecular Weight403.58 g/mol
Exact Mass403.31
IUPAC Name1-ethyl-3-heptan-2-yl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESCCCCCC(C)N/C(=N/CCC(=O)N1CCN(c2ncccn2)CC1)NCC
InChIInChI=1S/C21H37N7O/c1-4-6-7-9-18(3)26-20(22-5-2)23-13-10-19(29)27-14-16-28(17-15-27)21-24-11-8-12-25-21/h8,11-12,18H,4-7,9-10,13-17H2,1-3H3,(H2,22,23,26)
InChIKeyWUHAUGGWNYXBFD-UHFFFAOYSA-N
XLogP2.04
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127020
1-ethyl-3-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111234543
2-(3-butoxypropyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111238806
2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111246989
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111649150
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111717902
1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111373333
2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111868396
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207259
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111715083
1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111172137
1-ethyl-3-propan-2-yl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111124903

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-heptan-2-yl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-heptan-2-yl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111194852) is 1-ethyl-3-heptan-2-yl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-heptan-2-yl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-heptan-2-yl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is CCCCCC(C)N/C(=N/CCC(=O)N1CCN(c2ncccn2)CC1)NCC.
What is the InChIKey of 1-ethyl-3-heptan-2-yl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The InChIKey is WUHAUGGWNYXBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O/c1-4-6-7-9-18(3)26-20(22-5-2)23-13-10-19(29)27-14-16-28(17-15-27)21-24-11-8-12-25-21/h8,11-12,18H,4-7,9-10,13-17H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-ethyl-3-heptan-2-yl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
1-ethyl-3-heptan-2-yl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 403.58 g/mol, XLogP of 2.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-heptan-2-yl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111194852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).