5-chloro-2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine

C26H33ClN8O2 — CID 118105714

IUPAC5-chloro-2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCNCC3)cc2OC)n1
InChIInChI=1S/C26H33ClN8O2/c1-36-23-15-18(34-11-7-28-8-12-34)3-5-21(23)31-25-20(27)17-30-26(33-25)32-22-6-4-19(16-24(22)37-2)35-13-9-29-10-14-35/h3-6,15-17,28-29H,7-14H2,1-2H3,(H2,30,31,32,33)
InChIKeySOVLYNBTDBQYDR-UHFFFAOYSA-N
MW525.06 g/mol
LogP3.45
Rot. Bonds8

About 5-chloro-2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 118105714) has the molecular formula C26H33ClN8O2 and a molecular weight of 525.06 g/mol. Its IUPAC name is 5-chloro-2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID118105714
Molecular FormulaC26H33ClN8O2
Molecular Weight525.06 g/mol
Exact Mass524.24
IUPAC Name5-chloro-2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCNCC3)cc2OC)n1
InChIInChI=1S/C26H33ClN8O2/c1-36-23-15-18(34-11-7-28-8-12-34)3-5-21(23)31-25-20(27)17-30-26(33-25)32-22-6-4-19(16-24(22)37-2)35-13-9-29-10-14-35/h3-6,15-17,28-29H,7-14H2,1-2H3,(H2,30,31,32,33)
InChIKeySOVLYNBTDBQYDR-UHFFFAOYSA-N
XLogP3.45
TPSA98.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.06
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine (CID 118105714) is 5-chloro-2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine is COc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCNCC3)cc2OC)n1.
What is the InChIKey of 5-chloro-2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is SOVLYNBTDBQYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN8O2/c1-36-23-15-18(34-11-7-28-8-12-34)3-5-21(23)31-25-20(27)17-30-26(33-25)32-22-6-4-19(16-24(22)37-2)35-13-9-29-10-14-35/h3-6,15-17,28-29H,7-14H2,1-2H3,(H2,30,31,32,33).
What are the key properties of 5-chloro-2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 525.06 g/mol, XLogP of 3.45, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118105714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).