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

C18H21Cl3N4 — CID 10668655

IUPAC4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,5-trichlorophenyl)pyrimidine-4,6-diamine
SMILESCCCN(CC1CC1)c1cc(Nc2cc(Cl)c(Cl)cc2Cl)nc(C)n1
InChIInChI=1S/C18H21Cl3N4/c1-3-6-25(10-12-4-5-12)18-9-17(22-11(2)23-18)24-16-8-14(20)13(19)7-15(16)21/h7-9,12H,3-6,10H2,1-2H3,(H,22,23,24)
InChIKeyWWOKGZRTVSIWPK-UHFFFAOYSA-N
MW399.75 g/mol
LogP6.12
Rot. Bonds7

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

4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,5-trichlorophenyl)pyrimidine-4,6-diamine (PubChem CID 10668655) has the molecular formula C18H21Cl3N4 and a molecular weight of 399.75 g/mol. Its IUPAC name is 4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,5-trichlorophenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,5-trichlorophenyl)pyrimidine-4,6-diamine
PubChem CID10668655
Molecular FormulaC18H21Cl3N4
Molecular Weight399.75 g/mol
Exact Mass398.08
IUPAC Name4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,5-trichlorophenyl)pyrimidine-4,6-diamine
SMILESCCCN(CC1CC1)c1cc(Nc2cc(Cl)c(Cl)cc2Cl)nc(C)n1
InChIInChI=1S/C18H21Cl3N4/c1-3-6-25(10-12-4-5-12)18-9-17(22-11(2)23-18)24-16-8-14(20)13(19)7-15(16)21/h7-9,12H,3-6,10H2,1-2H3,(H,22,23,24)
InChIKeyWWOKGZRTVSIWPK-UHFFFAOYSA-N
XLogP6.12
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.75
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,5-trichlorophenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,5-trichlorophenyl)pyrimidine-4,6-diamine (CID 10668655) is 4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,5-trichlorophenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,5-trichlorophenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,5-trichlorophenyl)pyrimidine-4,6-diamine is CCCN(CC1CC1)c1cc(Nc2cc(Cl)c(Cl)cc2Cl)nc(C)n1.
What is the InChIKey of 4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,5-trichlorophenyl)pyrimidine-4,6-diamine?
The InChIKey is WWOKGZRTVSIWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl3N4/c1-3-6-25(10-12-4-5-12)18-9-17(22-11(2)23-18)24-16-8-14(20)13(19)7-15(16)21/h7-9,12H,3-6,10H2,1-2H3,(H,22,23,24).
What are the key properties of 4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,5-trichlorophenyl)pyrimidine-4,6-diamine?
4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,5-trichlorophenyl)pyrimidine-4,6-diamine has a molecular weight of 399.75 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,5-trichlorophenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 10668655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).