4-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoic acid;hydrochloride

C26H25ClN4O3S — CID 68647908

IUPAC4-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoic acid;hydrochloride
SMILESCC(C)c1ccc(-c2ccnc(N(Cc3cccs3)C(=O)Nc3ccc(C(=O)O)cc3)n2)cc1.Cl
InChIInChI=1S/C26H24N4O3S.ClH/c1-17(2)18-5-7-19(8-6-18)23-13-14-27-25(29-23)30(16-22-4-3-15-34-22)26(33)28-21-11-9-20(10-12-21)24(31)32;/h3-15,17H,16H2,1-2H3,(H,28,33)(H,31,32);1H
InChIKeyXDMWDLGVUAIKQV-UHFFFAOYSA-N
MW509.03 g/mol
LogP6.69
Rot. Bonds7

About 4-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoic acid;hydrochloride

4-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoic acid;hydrochloride (PubChem CID 68647908) has the molecular formula C26H25ClN4O3S and a molecular weight of 509.03 g/mol. Its IUPAC name is 4-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoic acid;hydrochloride
PubChem CID68647908
Molecular FormulaC26H25ClN4O3S
Molecular Weight509.03 g/mol
Exact Mass508.13
IUPAC Name4-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoic acid;hydrochloride
SMILESCC(C)c1ccc(-c2ccnc(N(Cc3cccs3)C(=O)Nc3ccc(C(=O)O)cc3)n2)cc1.Cl
InChIInChI=1S/C26H24N4O3S.ClH/c1-17(2)18-5-7-19(8-6-18)23-13-14-27-25(29-23)30(16-22-4-3-15-34-22)26(33)28-21-11-9-20(10-12-21)24(31)32;/h3-15,17H,16H2,1-2H3,(H,28,33)(H,31,32);1H
InChIKeyXDMWDLGVUAIKQV-UHFFFAOYSA-N
XLogP6.69
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.03
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoate
CID 68647843
2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetic acid;hydrochloride
CID 68647651
4-(4-propan-2-ylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
CID 68647705
(2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(4-propan-2-ylphenyl)propanamide
CID 8718457
1-ethyl-3-[4-(1-hydroxyethyl)phenyl]-1-(thiophen-2-ylmethyl)urea
CID 61438232
N-(4-propan-2-ylphenyl)-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylacetamide
CID 2811874
2-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 11676739
3-[4-(1-aminoethyl)phenyl]-1-ethyl-1-(thiophen-2-ylmethyl)urea
CID 61438323
N-methylsulfonyl-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanamide
CID 59520247
1-(4-propan-2-ylphenyl)-2-(2-thiophen-2-ylethoxy)ethanone
CID 62033111
1-methyl-3-phenyl-1-(thiophen-2-ylmethyl)urea
CID 27868226
N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-2-thiophen-2-ylacetamide
CID 112997181

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoic acid;hydrochloride?
The IUPAC name of 4-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoic acid;hydrochloride (CID 68647908) is 4-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoic acid;hydrochloride is CC(C)c1ccc(-c2ccnc(N(Cc3cccs3)C(=O)Nc3ccc(C(=O)O)cc3)n2)cc1.Cl.
What is the InChIKey of 4-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoic acid;hydrochloride?
The InChIKey is XDMWDLGVUAIKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S.ClH/c1-17(2)18-5-7-19(8-6-18)23-13-14-27-25(29-23)30(16-22-4-3-15-34-22)26(33)28-21-11-9-20(10-12-21)24(31)32;/h3-15,17H,16H2,1-2H3,(H,28,33)(H,31,32);1H.
What are the key properties of 4-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoic acid;hydrochloride?
4-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoic acid;hydrochloride has a molecular weight of 509.03 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 68647908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).