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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Related Compounds

4-N-[2-(4-aminophenyl)ethyl]-6-phenylpyrimidine-2,4-diamine
CID 144972199
6-N-[2-(4-chlorophenyl)ethyl]pyridine-2,3,6-triamine
CID 79826434
6-chloro-N-[2-(4-chlorophenyl)ethyl]pyridin-2-amine
CID 55214934
4-N-benzyl-6-N-[2-(4-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112871519
6-N-methyl-4-N-(2-phenylethyl)pyrimidine-2,4,6-triamine
CID 80777642
2-[[2-amino-6-[4-(2-aminoethyl)phenyl]pyrimidin-4-yl]amino]ethanol
CID 162636438
5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol
CID 118559241
4-N-[2-(4-chlorophenyl)ethyl]-6-N,2-diethylpyrimidine-4,6-diamine
CID 80939872
N-[amino-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methyl]hydroxylamine
CID 118567910
4-[2-[[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenol
CID 117082432
N-[2-(4-chlorophenyl)ethyl]-6-hydrazinylpyrimidin-4-amine
CID 80899019
2-[2-(4-chlorophenyl)ethylamino]-6-methylpyridine-4-carbothioamide
CID 114767308

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).