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

C27H26N2O3S — CID 10790071

IUPAC2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1ncn(Cc2cccs2)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H26N2O3S/c1-2-3-10-25-24(26(30)29(18-28-25)17-21-7-6-15-33-21)16-19-11-13-20(14-12-19)22-8-4-5-9-23(22)27(31)32/h4-9,11-15,18H,2-3,10,16-17H2,1H3,(H,31,32)
InChIKeyNDHMTAKGFSSBJJ-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.65
Rot. Bonds9

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

2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoic acid (PubChem CID 10790071) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoic acid
PubChem CID10790071
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC Name2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1ncn(Cc2cccs2)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H26N2O3S/c1-2-3-10-25-24(26(30)29(18-28-25)17-21-7-6-15-33-21)16-19-11-13-20(14-12-19)22-8-4-5-9-23(22)27(31)32/h4-9,11-15,18H,2-3,10,16-17H2,1H3,(H,31,32)
InChIKeyNDHMTAKGFSSBJJ-UHFFFAOYSA-N
XLogP5.65
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

Spl-334
CID 3651705
4-{[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]methyl}benzoic acid
CID 1194670
4-(3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 1892693
4''-(1-Benzyl-4-butyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-biphenyl-2-carboxylic acid
CID 10503814
2-[[4-Butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylic acid
CID 10815730
4-[(5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)methyl]benzoic acid
CID 992628
4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)methyl]benzoic acid
CID 1191797
4-[(4-Oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 724907
4-({11-Methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-4-yl}methyl)benzoic acid
CID 2937751
2-[4-[[2-Butyl-5-[2-(dimethylamino)-2-sulfanylideneethyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]benzoic acid
CID 145993320
2-[4-[[4-butyl-6-oxo-2-(2-thiophen-3-ylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid
CID 135892623
3-[1-[4-oxo-5-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid
CID 122429288

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoic acid (CID 10790071) is 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoic acid is CCCCc1ncn(Cc2cccs2)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoic acid?
The InChIKey is NDHMTAKGFSSBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-2-3-10-25-24(26(30)29(18-28-25)17-21-7-6-15-33-21)16-19-11-13-20(14-12-19)22-8-4-5-9-23(22)27(31)32/h4-9,11-15,18H,2-3,10,16-17H2,1H3,(H,31,32).
What are the key properties of 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoic acid?
2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoic acid has a molecular weight of 458.58 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 10790071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).