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

C18H21Cl3N4 — CID 10573027

IUPAC4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine
SMILESCCCN(CC1CC1)c1cc(Nc2c(Cl)cc(Cl)cc2Cl)nc(C)n1
InChIInChI=1S/C18H21Cl3N4/c1-3-6-25(10-12-4-5-12)17-9-16(22-11(2)23-17)24-18-14(20)7-13(19)8-15(18)21/h7-9,12H,3-6,10H2,1-2H3,(H,22,23,24)
InChIKeyTUOJTRGJQKOMQD-UHFFFAOYSA-N
MW399.75 g/mol
LogP6.12
Rot. Bonds7

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

4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine (PubChem CID 10573027) 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-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine
PubChem CID10573027
Molecular FormulaC18H21Cl3N4
Molecular Weight399.75 g/mol
Exact Mass398.08
IUPAC Name4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine
SMILESCCCN(CC1CC1)c1cc(Nc2c(Cl)cc(Cl)cc2Cl)nc(C)n1
InChIInChI=1S/C18H21Cl3N4/c1-3-6-25(10-12-4-5-12)17-9-16(22-11(2)23-17)24-18-14(20)7-13(19)8-15(18)21/h7-9,12H,3-6,10H2,1-2H3,(H,22,23,24)
InChIKeyTUOJTRGJQKOMQD-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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine (CID 10573027) is 4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine is CCCN(CC1CC1)c1cc(Nc2c(Cl)cc(Cl)cc2Cl)nc(C)n1.
What is the InChIKey of 4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine?
The InChIKey is TUOJTRGJQKOMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl3N4/c1-3-6-25(10-12-4-5-12)17-9-16(22-11(2)23-17)24-18-14(20)7-13(19)8-15(18)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-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine?
4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-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-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 10573027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).