2-[4-[[4-butyl-2-(methylaminosulfanylcarbonylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid

C24H26N4O4S — CID 135556644

IUPAC2-[4-[[4-butyl-2-(methylaminosulfanylcarbonylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(NC(=O)SNC)[nH]c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H26N4O4S/c1-3-4-9-20-19(21(29)27-23(26-20)28-24(32)33-25-2)14-15-10-12-16(13-11-15)17-7-5-6-8-18(17)22(30)31/h5-8,10-13,25H,3-4,9,14H2,1-2H3,(H,30,31)(H2,26,27,28,29,32)
InChIKeyISEMFSDEKNIVIA-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.47
Rot. Bonds9

About 2-[4-[[4-butyl-2-(methylaminosulfanylcarbonylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid

2-[4-[[4-butyl-2-(methylaminosulfanylcarbonylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid (PubChem CID 135556644) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[4-[[4-butyl-2-(methylaminosulfanylcarbonylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-butyl-2-(methylaminosulfanylcarbonylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid
PubChem CID135556644
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name2-[4-[[4-butyl-2-(methylaminosulfanylcarbonylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(NC(=O)SNC)[nH]c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H26N4O4S/c1-3-4-9-20-19(21(29)27-23(26-20)28-24(32)33-25-2)14-15-10-12-16(13-11-15)17-7-5-6-8-18(17)22(30)31/h5-8,10-13,25H,3-4,9,14H2,1-2H3,(H,30,31)(H2,26,27,28,29,32)
InChIKeyISEMFSDEKNIVIA-UHFFFAOYSA-N
XLogP4.47
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135892621
2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135481874
2-[4-[(5-butyl-2-hydroxy-3-methyl-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid
CID 135976779
2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 10815565
2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid
CID 67939623
2-[4-[[2-butyl-5-(carboxymethyl)-6-[[4-(2-carboxyphenyl)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]benzoic acid
CID 19001352
2-[4-[(2-amino-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 135703306
2-(4-octylphenyl)benzoic acid
CID 23035037
2-[4-[(6-oxo-2,4-dipropyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 135503723
N-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]acetamide
CID 154289946
5-[[4-butyl-6-(hydroxymethyl)-2-methylpyrimidin-5-yl]methyl]-2-phenylbenzoic acid
CID 67793422
5-butyl-2-hydroxy-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-8H-imidazo[1,2-a]pyrimidin-7-one
CID 135997286

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-butyl-2-(methylaminosulfanylcarbonylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[4-butyl-2-(methylaminosulfanylcarbonylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid (CID 135556644) is 2-[4-[[4-butyl-2-(methylaminosulfanylcarbonylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-butyl-2-(methylaminosulfanylcarbonylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[4-butyl-2-(methylaminosulfanylcarbonylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid is CCCCc1nc(NC(=O)SNC)[nH]c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-butyl-2-(methylaminosulfanylcarbonylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid?
The InChIKey is ISEMFSDEKNIVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-3-4-9-20-19(21(29)27-23(26-20)28-24(32)33-25-2)14-15-10-12-16(13-11-15)17-7-5-6-8-18(17)22(30)31/h5-8,10-13,25H,3-4,9,14H2,1-2H3,(H,30,31)(H2,26,27,28,29,32).
What are the key properties of 2-[4-[[4-butyl-2-(methylaminosulfanylcarbonylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid?
2-[4-[[4-butyl-2-(methylaminosulfanylcarbonylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid has a molecular weight of 466.56 g/mol, XLogP of 4.47, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-butyl-2-(methylaminosulfanylcarbonylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 135556644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).