4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-pyrrol-1-ylpyrimidin-2-amine

C26H28ClN5O — CID 71460913

IUPAC4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-pyrrol-1-ylpyrimidin-2-amine
SMILESCCN(CC)CCOc1cccc(Nc2nc(-c3ccc(Cl)cc3)cc(-n3cccc3)n2)c1
InChIInChI=1S/C26H28ClN5O/c1-3-31(4-2)16-17-33-23-9-7-8-22(18-23)28-26-29-24(20-10-12-21(27)13-11-20)19-25(30-26)32-14-5-6-15-32/h5-15,18-19H,3-4,16-17H2,1-2H3,(H,28,29,30)
InChIKeyDNMQPUWAQSQPSQ-UHFFFAOYSA-N
MW462.00 g/mol
LogP6.05
Rot. Bonds10

About 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-pyrrol-1-ylpyrimidin-2-amine

4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-pyrrol-1-ylpyrimidin-2-amine (PubChem CID 71460913) has the molecular formula C26H28ClN5O and a molecular weight of 462.00 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-pyrrol-1-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-pyrrol-1-ylpyrimidin-2-amine
PubChem CID71460913
Molecular FormulaC26H28ClN5O
Molecular Weight462.00 g/mol
Exact Mass461.20
IUPAC Name4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-pyrrol-1-ylpyrimidin-2-amine
SMILESCCN(CC)CCOc1cccc(Nc2nc(-c3ccc(Cl)cc3)cc(-n3cccc3)n2)c1
InChIInChI=1S/C26H28ClN5O/c1-3-31(4-2)16-17-33-23-9-7-8-22(18-23)28-26-29-24(20-10-12-21(27)13-11-20)19-25(30-26)32-14-5-6-15-32/h5-15,18-19H,3-4,16-17H2,1-2H3,(H,28,29,30)
InChIKeyDNMQPUWAQSQPSQ-UHFFFAOYSA-N
XLogP6.05
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.00
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-pyrrol-1-ylpyrimidin-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-pyrrol-1-ylpyrimidin-2-amine (CID 71460913) is 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-pyrrol-1-ylpyrimidin-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-pyrrol-1-ylpyrimidin-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-pyrrol-1-ylpyrimidin-2-amine is CCN(CC)CCOc1cccc(Nc2nc(-c3ccc(Cl)cc3)cc(-n3cccc3)n2)c1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-pyrrol-1-ylpyrimidin-2-amine?
The InChIKey is DNMQPUWAQSQPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O/c1-3-31(4-2)16-17-33-23-9-7-8-22(18-23)28-26-29-24(20-10-12-21(27)13-11-20)19-25(30-26)32-14-5-6-15-32/h5-15,18-19H,3-4,16-17H2,1-2H3,(H,28,29,30).
What are the key properties of 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-pyrrol-1-ylpyrimidin-2-amine?
4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-pyrrol-1-ylpyrimidin-2-amine has a molecular weight of 462.00 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-pyrrol-1-ylpyrimidin-2-amine is sourced from PubChem (CID 71460913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).