3-[4-[bis(2-methylpropyl)amino]-3-[(2-chloropyrimidin-4-yl)amino]phenyl]butanoic acid

C22H31ClN4O2 — CID 126722142

IUPAC3-[4-[bis(2-methylpropyl)amino]-3-[(2-chloropyrimidin-4-yl)amino]phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1ccnc(Cl)n1
InChIInChI=1S/C22H31ClN4O2/c1-14(2)12-27(13-15(3)4)19-7-6-17(16(5)10-21(28)29)11-18(19)25-20-8-9-24-22(23)26-20/h6-9,11,14-16H,10,12-13H2,1-5H3,(H,28,29)(H,24,25,26)
InChIKeyPRSUXNQGQBNXCO-UHFFFAOYSA-N
MW418.97 g/mol
LogP5.57
Rot. Bonds10

About 3-[4-[bis(2-methylpropyl)amino]-3-[(2-chloropyrimidin-4-yl)amino]phenyl]butanoic acid

3-[4-[bis(2-methylpropyl)amino]-3-[(2-chloropyrimidin-4-yl)amino]phenyl]butanoic acid (PubChem CID 126722142) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-[(2-chloropyrimidin-4-yl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-3-[(2-chloropyrimidin-4-yl)amino]phenyl]butanoic acid
PubChem CID126722142
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-3-[(2-chloropyrimidin-4-yl)amino]phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1ccnc(Cl)n1
InChIInChI=1S/C22H31ClN4O2/c1-14(2)12-27(13-15(3)4)19-7-6-17(16(5)10-21(28)29)11-18(19)25-20-8-9-24-22(23)26-20/h6-9,11,14-16H,10,12-13H2,1-5H3,(H,28,29)(H,24,25,26)
InChIKeyPRSUXNQGQBNXCO-UHFFFAOYSA-N
XLogP5.57
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[(2-chloropyrimidin-4-yl)amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[(2-chloropyrimidin-4-yl)amino]phenyl]butanoic acid (CID 126722142) is 3-[4-[bis(2-methylpropyl)amino]-3-[(2-chloropyrimidin-4-yl)amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-[(2-chloropyrimidin-4-yl)amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-[(2-chloropyrimidin-4-yl)amino]phenyl]butanoic acid is CC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1ccnc(Cl)n1.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-[(2-chloropyrimidin-4-yl)amino]phenyl]butanoic acid?
The InChIKey is PRSUXNQGQBNXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O2/c1-14(2)12-27(13-15(3)4)19-7-6-17(16(5)10-21(28)29)11-18(19)25-20-8-9-24-22(23)26-20/h6-9,11,14-16H,10,12-13H2,1-5H3,(H,28,29)(H,24,25,26).
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-[(2-chloropyrimidin-4-yl)amino]phenyl]butanoic acid?
3-[4-[bis(2-methylpropyl)amino]-3-[(2-chloropyrimidin-4-yl)amino]phenyl]butanoic acid has a molecular weight of 418.97 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-methylpropyl)amino]-3-[(2-chloropyrimidin-4-yl)amino]phenyl]butanoic acid is sourced from PubChem (CID 126722142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).