methyl 2-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoate

C27H26N4O3S — CID 68647843

IUPACmethyl 2-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N(Cc1cccs1)c1nccc(-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C27H26N4O3S/c1-18(2)19-10-12-20(13-11-19)23-14-15-28-26(29-23)31(17-21-7-6-16-35-21)27(33)30-24-9-5-4-8-22(24)25(32)34-3/h4-16,18H,17H2,1-3H3,(H,30,33)
InChIKeyCAMVITSXVLQTFM-UHFFFAOYSA-N
MW486.60 g/mol
LogP6.35
Rot. Bonds7

About methyl 2-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoate

methyl 2-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoate (PubChem CID 68647843) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is methyl 2-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoate
PubChem CID68647843
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Namemethyl 2-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N(Cc1cccs1)c1nccc(-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C27H26N4O3S/c1-18(2)19-10-12-20(13-11-19)23-14-15-28-26(29-23)31(17-21-7-6-16-35-21)27(33)30-24-9-5-4-8-22(24)25(32)34-3/h4-16,18H,17H2,1-3H3,(H,30,33)
InChIKeyCAMVITSXVLQTFM-UHFFFAOYSA-N
XLogP6.35
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoate?
The IUPAC name of methyl 2-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoate (CID 68647843) is methyl 2-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N(Cc1cccs1)c1nccc(-c2ccc(C(C)C)cc2)n1.
What is the InChIKey of methyl 2-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoate?
The InChIKey is CAMVITSXVLQTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-18(2)19-10-12-20(13-11-19)23-14-15-28-26(29-23)31(17-21-7-6-16-35-21)27(33)30-24-9-5-4-8-22(24)25(32)34-3/h4-16,18H,17H2,1-3H3,(H,30,33).
What are the key properties of methyl 2-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoate?
methyl 2-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoate has a molecular weight of 486.60 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoate is sourced from PubChem (CID 68647843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).