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

C22H39N7O2 — CID 111715083

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H39N7O2/c1-4-23-21(27-17-19(7-15-30)16-18(2)3)24-10-6-20(31)28-11-13-29(14-12-28)22-25-8-5-9-26-22/h5,8-9,18-19,30H,4,6-7,10-17H2,1-3H3,(H2,23,24,27)
InChIKeyBVGGCVFUZPESJP-UHFFFAOYSA-N
MW433.60 g/mol
LogP1.12
Rot. Bonds11

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

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111715083) has the molecular formula C22H39N7O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
PubChem CID111715083
Molecular FormulaC22H39N7O2
Molecular Weight433.60 g/mol
Exact Mass433.32
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H39N7O2/c1-4-23-21(27-17-19(7-15-30)16-18(2)3)24-10-6-20(31)28-11-13-29(14-12-28)22-25-8-5-9-26-22/h5,8-9,18-19,30H,4,6-7,10-17H2,1-3H3,(H2,23,24,27)
InChIKeyBVGGCVFUZPESJP-UHFFFAOYSA-N
XLogP1.12
TPSA105.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111021627
2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111246989
2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111868396
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111717902
2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111179658
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111320061
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111954728
2-(3-butoxypropyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111238806
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111876685
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111715245
1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127020
1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856825

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111715083) is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\CC(CCO)CC(C)C)NCCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The InChIKey is BVGGCVFUZPESJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N7O2/c1-4-23-21(27-17-19(7-15-30)16-18(2)3)24-10-6-20(31)28-11-13-29(14-12-28)22-25-8-5-9-26-22/h5,8-9,18-19,30H,4,6-7,10-17H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 433.60 g/mol, XLogP of 1.12, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111715083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).