[1-[6-butyl-2-(3-cyano-4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid

C21H26N6O2 — CID 121332331

IUPAC[1-[6-butyl-2-(3-cyano-4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid
SMILESCCCCc1cc(N2CCC(NC(=O)O)C2)nc(Nc2ccc(C)c(C#N)c2)n1
InChIInChI=1S/C21H26N6O2/c1-3-4-5-16-11-19(27-9-8-18(13-27)25-21(28)29)26-20(23-16)24-17-7-6-14(2)15(10-17)12-22/h6-7,10-11,18,25H,3-5,8-9,13H2,1-2H3,(H,28,29)(H,23,24,26)
InChIKeyWGUASKKSOOIALH-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.59
Rot. Bonds7

About [1-[6-butyl-2-(3-cyano-4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid

[1-[6-butyl-2-(3-cyano-4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid (PubChem CID 121332331) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is [1-[6-butyl-2-(3-cyano-4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[6-butyl-2-(3-cyano-4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid
PubChem CID121332331
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name[1-[6-butyl-2-(3-cyano-4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid
SMILESCCCCc1cc(N2CCC(NC(=O)O)C2)nc(Nc2ccc(C)c(C#N)c2)n1
InChIInChI=1S/C21H26N6O2/c1-3-4-5-16-11-19(27-9-8-18(13-27)25-21(28)29)26-20(23-16)24-17-7-6-14(2)15(10-17)12-22/h6-7,10-11,18,25H,3-5,8-9,13H2,1-2H3,(H,28,29)(H,23,24,26)
InChIKeyWGUASKKSOOIALH-UHFFFAOYSA-N
XLogP3.59
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[6-butyl-2-(3-cyano-4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-[6-butyl-2-(3-cyano-4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid (CID 121332331) is [1-[6-butyl-2-(3-cyano-4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[6-butyl-2-(3-cyano-4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-[6-butyl-2-(3-cyano-4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid is CCCCc1cc(N2CCC(NC(=O)O)C2)nc(Nc2ccc(C)c(C#N)c2)n1.
What is the InChIKey of [1-[6-butyl-2-(3-cyano-4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is WGUASKKSOOIALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-3-4-5-16-11-19(27-9-8-18(13-27)25-21(28)29)26-20(23-16)24-17-7-6-14(2)15(10-17)12-22/h6-7,10-11,18,25H,3-5,8-9,13H2,1-2H3,(H,28,29)(H,23,24,26).
What are the key properties of [1-[6-butyl-2-(3-cyano-4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid?
[1-[6-butyl-2-(3-cyano-4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 394.48 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-butyl-2-(3-cyano-4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 121332331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).