1-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethylamino]-6-methylpyrimidin-2-yl]guanidine;hydrochloride

C18H27Cl2N7 — CID 44531283

IUPAC1-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethylamino]-6-methylpyrimidin-2-yl]guanidine;hydrochloride
SMILESCCN(CC)CCNc1cc(C)nc(/N=C(\N)Nc2ccc(Cl)cc2)n1.Cl
InChIInChI=1S/C18H26ClN7.ClH/c1-4-26(5-2)11-10-21-16-12-13(3)22-18(24-16)25-17(20)23-15-8-6-14(19)7-9-15;/h6-9,12H,4-5,10-11H2,1-3H3,(H4,20,21,22,23,24,25);1H
InChIKeyHKQLGDAVUZOKHP-UHFFFAOYSA-N
MW412.37 g/mol
LogP3.67
Rot. Bonds8

About 1-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethylamino]-6-methylpyrimidin-2-yl]guanidine;hydrochloride

1-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethylamino]-6-methylpyrimidin-2-yl]guanidine;hydrochloride (PubChem CID 44531283) has the molecular formula C18H27Cl2N7 and a molecular weight of 412.37 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethylamino]-6-methylpyrimidin-2-yl]guanidine;hydrochloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethylamino]-6-methylpyrimidin-2-yl]guanidine;hydrochloride
PubChem CID44531283
Molecular FormulaC18H27Cl2N7
Molecular Weight412.37 g/mol
Exact Mass411.17
IUPAC Name1-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethylamino]-6-methylpyrimidin-2-yl]guanidine;hydrochloride
SMILESCCN(CC)CCNc1cc(C)nc(/N=C(\N)Nc2ccc(Cl)cc2)n1.Cl
InChIInChI=1S/C18H26ClN7.ClH/c1-4-26(5-2)11-10-21-16-12-13(3)22-18(24-16)25-17(20)23-15-8-6-14(19)7-9-15;/h6-9,12H,4-5,10-11H2,1-3H3,(H4,20,21,22,23,24,25);1H
InChIKeyHKQLGDAVUZOKHP-UHFFFAOYSA-N
XLogP3.67
TPSA91.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethylamino]-6-methylpyrimidin-2-yl]guanidine;hydrochloride?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethylamino]-6-methylpyrimidin-2-yl]guanidine;hydrochloride (CID 44531283) is 1-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethylamino]-6-methylpyrimidin-2-yl]guanidine;hydrochloride.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethylamino]-6-methylpyrimidin-2-yl]guanidine;hydrochloride?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethylamino]-6-methylpyrimidin-2-yl]guanidine;hydrochloride is CCN(CC)CCNc1cc(C)nc(/N=C(\N)Nc2ccc(Cl)cc2)n1.Cl.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethylamino]-6-methylpyrimidin-2-yl]guanidine;hydrochloride?
The InChIKey is HKQLGDAVUZOKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN7.ClH/c1-4-26(5-2)11-10-21-16-12-13(3)22-18(24-16)25-17(20)23-15-8-6-14(19)7-9-15;/h6-9,12H,4-5,10-11H2,1-3H3,(H4,20,21,22,23,24,25);1H.
What are the key properties of 1-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethylamino]-6-methylpyrimidin-2-yl]guanidine;hydrochloride?
1-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethylamino]-6-methylpyrimidin-2-yl]guanidine;hydrochloride has a molecular weight of 412.37 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethylamino]-6-methylpyrimidin-2-yl]guanidine;hydrochloride is sourced from PubChem (CID 44531283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).