2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid

C27H46ClN3O2S — CID 135223511

IUPAC2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
SMILESC/C(=C\CSCC(Nc1ccnc(Cl)n1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C27H46ClN3O2S/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)16-18-34-19-24(26(32)33)30-25-15-17-29-27(28)31-25/h15-17,20-22,24H,6-14,18-19H2,1-5H3,(H,32,33)(H,29,30,31)/b23-16+
InChIKeyNGFNSJKSMSHNGO-XQNSMLJCSA-N
MW512.20 g/mol
LogP8.11
Rot. Bonds19

About 2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid

2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid (PubChem CID 135223511) has the molecular formula C27H46ClN3O2S and a molecular weight of 512.20 g/mol. Its IUPAC name is 2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
PubChem CID135223511
Molecular FormulaC27H46ClN3O2S
Molecular Weight512.20 g/mol
Exact Mass511.30
IUPAC Name2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
SMILESC/C(=C\CSCC(Nc1ccnc(Cl)n1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C27H46ClN3O2S/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)16-18-34-19-24(26(32)33)30-25-15-17-29-27(28)31-25/h15-17,20-22,24H,6-14,18-19H2,1-5H3,(H,32,33)(H,29,30,31)/b23-16+
InChIKeyNGFNSJKSMSHNGO-XQNSMLJCSA-N
XLogP8.11
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.20
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 163662221
CID 163662221
CID 44176870
CID 44176870
CID 44193663
CID 44193663
CID 44193664
CID 44193664
CID 58167530
CID 58167530
CID 58167546
CID 58167546
CID 58167633
CID 58167633
CID 58167654
CID 58167654
CID 58167657
CID 58167657
CID 58167689
CID 58167689
CID 58167704
CID 58167704
CID 58167721
CID 58167721

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
The IUPAC name of 2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid (CID 135223511) is 2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid is C/C(=C\CSCC(Nc1ccnc(Cl)n1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
The InChIKey is NGFNSJKSMSHNGO-XQNSMLJCSA-N. The full InChI is InChI=1S/C27H46ClN3O2S/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)16-18-34-19-24(26(32)33)30-25-15-17-29-27(28)31-25/h15-17,20-22,24H,6-14,18-19H2,1-5H3,(H,32,33)(H,29,30,31)/b23-16+.
What are the key properties of 2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid has a molecular weight of 512.20 g/mol, XLogP of 8.11, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloropyrimidin-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid is sourced from PubChem (CID 135223511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).