4-N-(cyclopropylmethyl)-2-methylsulfanyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine

C18H21Cl3N4S — CID 10873701

IUPAC4-N-(cyclopropylmethyl)-2-methylsulfanyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine
SMILESCCCN(CC1CC1)c1cc(Nc2c(Cl)cc(Cl)cc2Cl)nc(SC)n1
InChIInChI=1S/C18H21Cl3N4S/c1-3-6-25(10-11-4-5-11)16-9-15(23-18(24-16)26-2)22-17-13(20)7-12(19)8-14(17)21/h7-9,11H,3-6,10H2,1-2H3,(H,22,23,24)
InChIKeyFQGHEMKAQZNNBH-UHFFFAOYSA-N
MW431.82 g/mol
LogP6.53
Rot. Bonds8

About 4-N-(cyclopropylmethyl)-2-methylsulfanyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine

4-N-(cyclopropylmethyl)-2-methylsulfanyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine (PubChem CID 10873701) has the molecular formula C18H21Cl3N4S and a molecular weight of 431.82 g/mol. Its IUPAC name is 4-N-(cyclopropylmethyl)-2-methylsulfanyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(cyclopropylmethyl)-2-methylsulfanyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine
PubChem CID10873701
Molecular FormulaC18H21Cl3N4S
Molecular Weight431.82 g/mol
Exact Mass430.06
IUPAC Name4-N-(cyclopropylmethyl)-2-methylsulfanyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine
SMILESCCCN(CC1CC1)c1cc(Nc2c(Cl)cc(Cl)cc2Cl)nc(SC)n1
InChIInChI=1S/C18H21Cl3N4S/c1-3-6-25(10-11-4-5-11)16-9-15(23-18(24-16)26-2)22-17-13(20)7-12(19)8-14(17)21/h7-9,11H,3-6,10H2,1-2H3,(H,22,23,24)
InChIKeyFQGHEMKAQZNNBH-UHFFFAOYSA-N
XLogP6.53
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.82
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclopropylmethyl)-2-methylsulfanyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(cyclopropylmethyl)-2-methylsulfanyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine (CID 10873701) is 4-N-(cyclopropylmethyl)-2-methylsulfanyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(cyclopropylmethyl)-2-methylsulfanyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(cyclopropylmethyl)-2-methylsulfanyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine is CCCN(CC1CC1)c1cc(Nc2c(Cl)cc(Cl)cc2Cl)nc(SC)n1.
What is the InChIKey of 4-N-(cyclopropylmethyl)-2-methylsulfanyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine?
The InChIKey is FQGHEMKAQZNNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl3N4S/c1-3-6-25(10-11-4-5-11)16-9-15(23-18(24-16)26-2)22-17-13(20)7-12(19)8-14(17)21/h7-9,11H,3-6,10H2,1-2H3,(H,22,23,24).
What are the key properties of 4-N-(cyclopropylmethyl)-2-methylsulfanyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine?
4-N-(cyclopropylmethyl)-2-methylsulfanyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine has a molecular weight of 431.82 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(cyclopropylmethyl)-2-methylsulfanyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 10873701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).