2-N-[4-(4-chlorophenoxy)-3-methylphenyl]pyrimidine-2,4-diamine

C17H15ClN4O — CID 70683164

IUPAC2-N-[4-(4-chlorophenoxy)-3-methylphenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nccc(N)n2)ccc1Oc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4O/c1-11-10-13(21-17-20-9-8-16(19)22-17)4-7-15(11)23-14-5-2-12(18)3-6-14/h2-10H,1H3,(H3,19,20,21,22)
InChIKeyUBFIQTSBRZABKM-UHFFFAOYSA-N
MW326.79 g/mol
LogP4.56
Rot. Bonds4

About 2-N-[4-(4-chlorophenoxy)-3-methylphenyl]pyrimidine-2,4-diamine

2-N-[4-(4-chlorophenoxy)-3-methylphenyl]pyrimidine-2,4-diamine (PubChem CID 70683164) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is 2-N-[4-(4-chlorophenoxy)-3-methylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-chlorophenoxy)-3-methylphenyl]pyrimidine-2,4-diamine
PubChem CID70683164
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name2-N-[4-(4-chlorophenoxy)-3-methylphenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nccc(N)n2)ccc1Oc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4O/c1-11-10-13(21-17-20-9-8-16(19)22-17)4-7-15(11)23-14-5-2-12(18)3-6-14/h2-10H,1H3,(H3,19,20,21,22)
InChIKeyUBFIQTSBRZABKM-UHFFFAOYSA-N
XLogP4.56
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-chlorophenoxy)-3-methylphenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-chlorophenoxy)-3-methylphenyl]pyrimidine-2,4-diamine (CID 70683164) is 2-N-[4-(4-chlorophenoxy)-3-methylphenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4-chlorophenoxy)-3-methylphenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-chlorophenoxy)-3-methylphenyl]pyrimidine-2,4-diamine is Cc1cc(Nc2nccc(N)n2)ccc1Oc1ccc(Cl)cc1.
What is the InChIKey of 2-N-[4-(4-chlorophenoxy)-3-methylphenyl]pyrimidine-2,4-diamine?
The InChIKey is UBFIQTSBRZABKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O/c1-11-10-13(21-17-20-9-8-16(19)22-17)4-7-15(11)23-14-5-2-12(18)3-6-14/h2-10H,1H3,(H3,19,20,21,22).
What are the key properties of 2-N-[4-(4-chlorophenoxy)-3-methylphenyl]pyrimidine-2,4-diamine?
2-N-[4-(4-chlorophenoxy)-3-methylphenyl]pyrimidine-2,4-diamine has a molecular weight of 326.79 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-chlorophenoxy)-3-methylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 70683164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).