1-[2-amino-4-(2,6-dichlorophenyl)-6-methylphenyl]-2-[2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]guanidine

C25H29Cl2N7O — CID 143121939

IUPAC1-[2-amino-4-(2,6-dichlorophenyl)-6-methylphenyl]-2-[2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]guanidine
SMILESCc1nc(/N=C(\N)Nc2c(C)cc(-c3c(Cl)cccc3Cl)cc2N)cc(OCCN2CCCC2)n1
InChIInChI=1S/C25H29Cl2N7O/c1-15-12-17(23-18(26)6-5-7-19(23)27)13-20(28)24(15)33-25(29)32-21-14-22(31-16(2)30-21)35-11-10-34-8-3-4-9-34/h5-7,12-14H,3-4,8-11,28H2,1-2H3,(H3,29,30,31,32,33)
InChIKeyCKYKSRHNXVIINZ-UHFFFAOYSA-N
MW514.46 g/mol
LogP5.18
Rot. Bonds7

About 1-[2-amino-4-(2,6-dichlorophenyl)-6-methylphenyl]-2-[2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]guanidine

1-[2-amino-4-(2,6-dichlorophenyl)-6-methylphenyl]-2-[2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]guanidine (PubChem CID 143121939) has the molecular formula C25H29Cl2N7O and a molecular weight of 514.46 g/mol. Its IUPAC name is 1-[2-amino-4-(2,6-dichlorophenyl)-6-methylphenyl]-2-[2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]guanidine.

Molecular Properties

Compound Name1-[2-amino-4-(2,6-dichlorophenyl)-6-methylphenyl]-2-[2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]guanidine
PubChem CID143121939
Molecular FormulaC25H29Cl2N7O
Molecular Weight514.46 g/mol
Exact Mass513.18
IUPAC Name1-[2-amino-4-(2,6-dichlorophenyl)-6-methylphenyl]-2-[2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]guanidine
SMILESCc1nc(/N=C(\N)Nc2c(C)cc(-c3c(Cl)cccc3Cl)cc2N)cc(OCCN2CCCC2)n1
InChIInChI=1S/C25H29Cl2N7O/c1-15-12-17(23-18(26)6-5-7-19(23)27)13-20(28)24(15)33-25(29)32-21-14-22(31-16(2)30-21)35-11-10-34-8-3-4-9-34/h5-7,12-14H,3-4,8-11,28H2,1-2H3,(H3,29,30,31,32,33)
InChIKeyCKYKSRHNXVIINZ-UHFFFAOYSA-N
XLogP5.18
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.46
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[2-amino-4-(2,6-dichlorophenyl)-6-methylphenyl]-2-[2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]guanidine?
The IUPAC name of 1-[2-amino-4-(2,6-dichlorophenyl)-6-methylphenyl]-2-[2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]guanidine (CID 143121939) is 1-[2-amino-4-(2,6-dichlorophenyl)-6-methylphenyl]-2-[2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]guanidine.
What is the SMILES notation for 1-[2-amino-4-(2,6-dichlorophenyl)-6-methylphenyl]-2-[2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]guanidine?
The canonical SMILES for 1-[2-amino-4-(2,6-dichlorophenyl)-6-methylphenyl]-2-[2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]guanidine is Cc1nc(/N=C(\N)Nc2c(C)cc(-c3c(Cl)cccc3Cl)cc2N)cc(OCCN2CCCC2)n1.
What is the InChIKey of 1-[2-amino-4-(2,6-dichlorophenyl)-6-methylphenyl]-2-[2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]guanidine?
The InChIKey is CKYKSRHNXVIINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N7O/c1-15-12-17(23-18(26)6-5-7-19(23)27)13-20(28)24(15)33-25(29)32-21-14-22(31-16(2)30-21)35-11-10-34-8-3-4-9-34/h5-7,12-14H,3-4,8-11,28H2,1-2H3,(H3,29,30,31,32,33).
What are the key properties of 1-[2-amino-4-(2,6-dichlorophenyl)-6-methylphenyl]-2-[2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]guanidine?
1-[2-amino-4-(2,6-dichlorophenyl)-6-methylphenyl]-2-[2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]guanidine has a molecular weight of 514.46 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(2,6-dichlorophenyl)-6-methylphenyl]-2-[2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]guanidine is sourced from PubChem (CID 143121939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).