4-(benzylamino)-6-benzylsulfanyl-2-(dibutylamino)pyrimidine-5-carboxylic acid

C27H34N4O2S — CID 46854602

IUPAC4-(benzylamino)-6-benzylsulfanyl-2-(dibutylamino)pyrimidine-5-carboxylic acid
SMILESCCCCN(CCCC)c1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C27H34N4O2S/c1-3-5-17-31(18-6-4-2)27-29-24(28-19-21-13-9-7-10-14-21)23(26(32)33)25(30-27)34-20-22-15-11-8-12-16-22/h7-16H,3-6,17-20H2,1-2H3,(H,32,33)(H,28,29,30)
InChIKeyIZWWDVCNPYDTIY-UHFFFAOYSA-N
MW478.66 g/mol
LogP6.49
Rot. Bonds14

About 4-(benzylamino)-6-benzylsulfanyl-2-(dibutylamino)pyrimidine-5-carboxylic acid

4-(benzylamino)-6-benzylsulfanyl-2-(dibutylamino)pyrimidine-5-carboxylic acid (PubChem CID 46854602) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is 4-(benzylamino)-6-benzylsulfanyl-2-(dibutylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(benzylamino)-6-benzylsulfanyl-2-(dibutylamino)pyrimidine-5-carboxylic acid
PubChem CID46854602
Molecular FormulaC27H34N4O2S
Molecular Weight478.66 g/mol
Exact Mass478.24
IUPAC Name4-(benzylamino)-6-benzylsulfanyl-2-(dibutylamino)pyrimidine-5-carboxylic acid
SMILESCCCCN(CCCC)c1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C27H34N4O2S/c1-3-5-17-31(18-6-4-2)27-29-24(28-19-21-13-9-7-10-14-21)23(26(32)33)25(30-27)34-20-22-15-11-8-12-16-22/h7-16H,3-6,17-20H2,1-2H3,(H,32,33)(H,28,29,30)
InChIKeyIZWWDVCNPYDTIY-UHFFFAOYSA-N
XLogP6.49
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-6-benzylsulfanyl-2-(dibutylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(benzylamino)-6-benzylsulfanyl-2-(dibutylamino)pyrimidine-5-carboxylic acid (CID 46854602) is 4-(benzylamino)-6-benzylsulfanyl-2-(dibutylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(benzylamino)-6-benzylsulfanyl-2-(dibutylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(benzylamino)-6-benzylsulfanyl-2-(dibutylamino)pyrimidine-5-carboxylic acid is CCCCN(CCCC)c1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1.
What is the InChIKey of 4-(benzylamino)-6-benzylsulfanyl-2-(dibutylamino)pyrimidine-5-carboxylic acid?
The InChIKey is IZWWDVCNPYDTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2S/c1-3-5-17-31(18-6-4-2)27-29-24(28-19-21-13-9-7-10-14-21)23(26(32)33)25(30-27)34-20-22-15-11-8-12-16-22/h7-16H,3-6,17-20H2,1-2H3,(H,32,33)(H,28,29,30).
What are the key properties of 4-(benzylamino)-6-benzylsulfanyl-2-(dibutylamino)pyrimidine-5-carboxylic acid?
4-(benzylamino)-6-benzylsulfanyl-2-(dibutylamino)pyrimidine-5-carboxylic acid has a molecular weight of 478.66 g/mol, XLogP of 6.49, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-6-benzylsulfanyl-2-(dibutylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 46854602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).