4-N-(3-chloro-2-methylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine

C17H18ClN5S — CID 22545506

IUPAC4-N-(3-chloro-2-methylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
SMILESCc1c(Cl)cccc1Nc1ncnc(NCCc2cccs2)c1N
InChIInChI=1S/C17H18ClN5S/c1-11-13(18)5-2-6-14(11)23-17-15(19)16(21-10-22-17)20-8-7-12-4-3-9-24-12/h2-6,9-10H,7-8,19H2,1H3,(H2,20,21,22,23)
InChIKeySACLWVZNXFIBHK-UHFFFAOYSA-N
MW359.89 g/mol
LogP4.48
Rot. Bonds6

About 4-N-(3-chloro-2-methylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine

4-N-(3-chloro-2-methylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine (PubChem CID 22545506) has the molecular formula C17H18ClN5S and a molecular weight of 359.89 g/mol. Its IUPAC name is 4-N-(3-chloro-2-methylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(3-chloro-2-methylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
PubChem CID22545506
Molecular FormulaC17H18ClN5S
Molecular Weight359.89 g/mol
Exact Mass359.10
IUPAC Name4-N-(3-chloro-2-methylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
SMILESCc1c(Cl)cccc1Nc1ncnc(NCCc2cccs2)c1N
InChIInChI=1S/C17H18ClN5S/c1-11-13(18)5-2-6-14(11)23-17-15(19)16(21-10-22-17)20-8-7-12-4-3-9-24-12/h2-6,9-10H,7-8,19H2,1H3,(H2,20,21,22,23)
InChIKeySACLWVZNXFIBHK-UHFFFAOYSA-N
XLogP4.48
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.89
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-2-methylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(3-chloro-2-methylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine (CID 22545506) is 4-N-(3-chloro-2-methylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(3-chloro-2-methylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(3-chloro-2-methylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine is Cc1c(Cl)cccc1Nc1ncnc(NCCc2cccs2)c1N.
What is the InChIKey of 4-N-(3-chloro-2-methylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine?
The InChIKey is SACLWVZNXFIBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5S/c1-11-13(18)5-2-6-14(11)23-17-15(19)16(21-10-22-17)20-8-7-12-4-3-9-24-12/h2-6,9-10H,7-8,19H2,1H3,(H2,20,21,22,23).
What are the key properties of 4-N-(3-chloro-2-methylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine?
4-N-(3-chloro-2-methylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine has a molecular weight of 359.89 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-2-methylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22545506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).