4-N-[2-(4-chlorophenyl)ethyl]-6-(1H-pyrrol-2-yl)pyrimidine-2,4-diamine

C16H16ClN5 — CID 90189428

IUPAC4-N-[2-(4-chlorophenyl)ethyl]-6-(1H-pyrrol-2-yl)pyrimidine-2,4-diamine
SMILESNc1nc(NCCc2ccc(Cl)cc2)cc(-c2ccc[nH]2)n1
InChIInChI=1S/C16H16ClN5/c17-12-5-3-11(4-6-12)7-9-20-15-10-14(21-16(18)22-15)13-2-1-8-19-13/h1-6,8,10,19H,7,9H2,(H3,18,20,21,22)
InChIKeyOTLCFNSDGQKISA-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.36
Rot. Bonds5

About 4-N-[2-(4-chlorophenyl)ethyl]-6-(1H-pyrrol-2-yl)pyrimidine-2,4-diamine

4-N-[2-(4-chlorophenyl)ethyl]-6-(1H-pyrrol-2-yl)pyrimidine-2,4-diamine (PubChem CID 90189428) has the molecular formula C16H16ClN5 and a molecular weight of 313.79 g/mol. Its IUPAC name is 4-N-[2-(4-chlorophenyl)ethyl]-6-(1H-pyrrol-2-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(4-chlorophenyl)ethyl]-6-(1H-pyrrol-2-yl)pyrimidine-2,4-diamine
PubChem CID90189428
Molecular FormulaC16H16ClN5
Molecular Weight313.79 g/mol
Exact Mass313.11
IUPAC Name4-N-[2-(4-chlorophenyl)ethyl]-6-(1H-pyrrol-2-yl)pyrimidine-2,4-diamine
SMILESNc1nc(NCCc2ccc(Cl)cc2)cc(-c2ccc[nH]2)n1
InChIInChI=1S/C16H16ClN5/c17-12-5-3-11(4-6-12)7-9-20-15-10-14(21-16(18)22-15)13-2-1-8-19-13/h1-6,8,10,19H,7,9H2,(H3,18,20,21,22)
InChIKeyOTLCFNSDGQKISA-UHFFFAOYSA-N
XLogP3.36
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4-chlorophenyl)ethyl]-6-(1H-pyrrol-2-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(4-chlorophenyl)ethyl]-6-(1H-pyrrol-2-yl)pyrimidine-2,4-diamine (CID 90189428) is 4-N-[2-(4-chlorophenyl)ethyl]-6-(1H-pyrrol-2-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(4-chlorophenyl)ethyl]-6-(1H-pyrrol-2-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(4-chlorophenyl)ethyl]-6-(1H-pyrrol-2-yl)pyrimidine-2,4-diamine is Nc1nc(NCCc2ccc(Cl)cc2)cc(-c2ccc[nH]2)n1.
What is the InChIKey of 4-N-[2-(4-chlorophenyl)ethyl]-6-(1H-pyrrol-2-yl)pyrimidine-2,4-diamine?
The InChIKey is OTLCFNSDGQKISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5/c17-12-5-3-11(4-6-12)7-9-20-15-10-14(21-16(18)22-15)13-2-1-8-19-13/h1-6,8,10,19H,7,9H2,(H3,18,20,21,22).
What are the key properties of 4-N-[2-(4-chlorophenyl)ethyl]-6-(1H-pyrrol-2-yl)pyrimidine-2,4-diamine?
4-N-[2-(4-chlorophenyl)ethyl]-6-(1H-pyrrol-2-yl)pyrimidine-2,4-diamine has a molecular weight of 313.79 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(4-chlorophenyl)ethyl]-6-(1H-pyrrol-2-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 90189428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).