5-chloro-4-N-(cyclopropylmethyl)-6-N-(2,6-dichloro-4-iodophenyl)-2-methyl-4-N-propylpyrimidine-4,6-diamine

C18H20Cl3IN4 — CID 10346761

IUPAC5-chloro-4-N-(cyclopropylmethyl)-6-N-(2,6-dichloro-4-iodophenyl)-2-methyl-4-N-propylpyrimidine-4,6-diamine
SMILESCCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(I)cc2Cl)c1Cl
InChIInChI=1S/C18H20Cl3IN4/c1-3-6-26(9-11-4-5-11)18-15(21)17(23-10(2)24-18)25-16-13(19)7-12(22)8-14(16)20/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)
InChIKeyQQXNGUOWMSQRSO-UHFFFAOYSA-N
MW525.65 g/mol
LogP6.72
Rot. Bonds7

About 5-chloro-4-N-(cyclopropylmethyl)-6-N-(2,6-dichloro-4-iodophenyl)-2-methyl-4-N-propylpyrimidine-4,6-diamine

5-chloro-4-N-(cyclopropylmethyl)-6-N-(2,6-dichloro-4-iodophenyl)-2-methyl-4-N-propylpyrimidine-4,6-diamine (PubChem CID 10346761) has the molecular formula C18H20Cl3IN4 and a molecular weight of 525.65 g/mol. Its IUPAC name is 5-chloro-4-N-(cyclopropylmethyl)-6-N-(2,6-dichloro-4-iodophenyl)-2-methyl-4-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(cyclopropylmethyl)-6-N-(2,6-dichloro-4-iodophenyl)-2-methyl-4-N-propylpyrimidine-4,6-diamine
PubChem CID10346761
Molecular FormulaC18H20Cl3IN4
Molecular Weight525.65 g/mol
Exact Mass523.98
IUPAC Name5-chloro-4-N-(cyclopropylmethyl)-6-N-(2,6-dichloro-4-iodophenyl)-2-methyl-4-N-propylpyrimidine-4,6-diamine
SMILESCCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(I)cc2Cl)c1Cl
InChIInChI=1S/C18H20Cl3IN4/c1-3-6-26(9-11-4-5-11)18-15(21)17(23-10(2)24-18)25-16-13(19)7-12(22)8-14(16)20/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)
InChIKeyQQXNGUOWMSQRSO-UHFFFAOYSA-N
XLogP6.72
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(cyclopropylmethyl)-6-N-(2,6-dichloro-4-iodophenyl)-2-methyl-4-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 5-chloro-4-N-(cyclopropylmethyl)-6-N-(2,6-dichloro-4-iodophenyl)-2-methyl-4-N-propylpyrimidine-4,6-diamine (CID 10346761) is 5-chloro-4-N-(cyclopropylmethyl)-6-N-(2,6-dichloro-4-iodophenyl)-2-methyl-4-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 5-chloro-4-N-(cyclopropylmethyl)-6-N-(2,6-dichloro-4-iodophenyl)-2-methyl-4-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 5-chloro-4-N-(cyclopropylmethyl)-6-N-(2,6-dichloro-4-iodophenyl)-2-methyl-4-N-propylpyrimidine-4,6-diamine is CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(I)cc2Cl)c1Cl.
What is the InChIKey of 5-chloro-4-N-(cyclopropylmethyl)-6-N-(2,6-dichloro-4-iodophenyl)-2-methyl-4-N-propylpyrimidine-4,6-diamine?
The InChIKey is QQXNGUOWMSQRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl3IN4/c1-3-6-26(9-11-4-5-11)18-15(21)17(23-10(2)24-18)25-16-13(19)7-12(22)8-14(16)20/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25).
What are the key properties of 5-chloro-4-N-(cyclopropylmethyl)-6-N-(2,6-dichloro-4-iodophenyl)-2-methyl-4-N-propylpyrimidine-4,6-diamine?
5-chloro-4-N-(cyclopropylmethyl)-6-N-(2,6-dichloro-4-iodophenyl)-2-methyl-4-N-propylpyrimidine-4,6-diamine has a molecular weight of 525.65 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(cyclopropylmethyl)-6-N-(2,6-dichloro-4-iodophenyl)-2-methyl-4-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 10346761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).