4-N-(cyclopropylmethyl)-5-ethyl-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine

C20H25Cl3N4 — CID 10550438

IUPAC4-N-(cyclopropylmethyl)-5-ethyl-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine
SMILESCCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1CC
InChIInChI=1S/C20H25Cl3N4/c1-4-8-27(11-13-6-7-13)20-15(5-2)19(24-12(3)25-20)26-18-16(22)9-14(21)10-17(18)23/h9-10,13H,4-8,11H2,1-3H3,(H,24,25,26)
InChIKeyZIANMVTWRBZITE-UHFFFAOYSA-N
MW427.81 g/mol
LogP6.68
Rot. Bonds8

About 4-N-(cyclopropylmethyl)-5-ethyl-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine

4-N-(cyclopropylmethyl)-5-ethyl-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine (PubChem CID 10550438) has the molecular formula C20H25Cl3N4 and a molecular weight of 427.81 g/mol. Its IUPAC name is 4-N-(cyclopropylmethyl)-5-ethyl-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(cyclopropylmethyl)-5-ethyl-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine
PubChem CID10550438
Molecular FormulaC20H25Cl3N4
Molecular Weight427.81 g/mol
Exact Mass426.11
IUPAC Name4-N-(cyclopropylmethyl)-5-ethyl-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine
SMILESCCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1CC
InChIInChI=1S/C20H25Cl3N4/c1-4-8-27(11-13-6-7-13)20-15(5-2)19(24-12(3)25-20)26-18-16(22)9-14(21)10-17(18)23/h9-10,13H,4-8,11H2,1-3H3,(H,24,25,26)
InChIKeyZIANMVTWRBZITE-UHFFFAOYSA-N
XLogP6.68
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.81
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclopropylmethyl)-5-ethyl-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(cyclopropylmethyl)-5-ethyl-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine (CID 10550438) is 4-N-(cyclopropylmethyl)-5-ethyl-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(cyclopropylmethyl)-5-ethyl-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(cyclopropylmethyl)-5-ethyl-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine is CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1CC.
What is the InChIKey of 4-N-(cyclopropylmethyl)-5-ethyl-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine?
The InChIKey is ZIANMVTWRBZITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl3N4/c1-4-8-27(11-13-6-7-13)20-15(5-2)19(24-12(3)25-20)26-18-16(22)9-14(21)10-17(18)23/h9-10,13H,4-8,11H2,1-3H3,(H,24,25,26).
What are the key properties of 4-N-(cyclopropylmethyl)-5-ethyl-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine?
4-N-(cyclopropylmethyl)-5-ethyl-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine has a molecular weight of 427.81 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(cyclopropylmethyl)-5-ethyl-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 10550438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).