4-[[[4-[2-[dimethylamino(methyl)carbamoyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]methyl]benzoic acid

C20H22N6O3S — CID 66622091

IUPAC4-[[[4-[2-[dimethylamino(methyl)carbamoyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]methyl]benzoic acid
SMILESCc1nc(C(=O)N(C)N(C)C)sc1-c1ccnc(NCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C20H22N6O3S/c1-12-16(30-17(23-12)18(27)26(4)25(2)3)15-9-10-21-20(24-15)22-11-13-5-7-14(8-6-13)19(28)29/h5-10H,11H2,1-4H3,(H,28,29)(H,21,22,24)
InChIKeyFPEAUGYSGXIRFQ-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.77
Rot. Bonds7

About 4-[[[4-[2-[dimethylamino(methyl)carbamoyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]methyl]benzoic acid

4-[[[4-[2-[dimethylamino(methyl)carbamoyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]methyl]benzoic acid (PubChem CID 66622091) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-[[[4-[2-[dimethylamino(methyl)carbamoyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[2-[dimethylamino(methyl)carbamoyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]methyl]benzoic acid
PubChem CID66622091
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name4-[[[4-[2-[dimethylamino(methyl)carbamoyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]methyl]benzoic acid
SMILESCc1nc(C(=O)N(C)N(C)C)sc1-c1ccnc(NCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C20H22N6O3S/c1-12-16(30-17(23-12)18(27)26(4)25(2)3)15-9-10-21-20(24-15)22-11-13-5-7-14(8-6-13)19(28)29/h5-10H,11H2,1-4H3,(H,28,29)(H,21,22,24)
InChIKeyFPEAUGYSGXIRFQ-UHFFFAOYSA-N
XLogP2.77
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[2-[dimethylamino(methyl)carbamoyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[2-[dimethylamino(methyl)carbamoyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]methyl]benzoic acid (CID 66622091) is 4-[[[4-[2-[dimethylamino(methyl)carbamoyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[2-[dimethylamino(methyl)carbamoyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[2-[dimethylamino(methyl)carbamoyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]methyl]benzoic acid is Cc1nc(C(=O)N(C)N(C)C)sc1-c1ccnc(NCc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[[4-[2-[dimethylamino(methyl)carbamoyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]methyl]benzoic acid?
The InChIKey is FPEAUGYSGXIRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-12-16(30-17(23-12)18(27)26(4)25(2)3)15-9-10-21-20(24-15)22-11-13-5-7-14(8-6-13)19(28)29/h5-10H,11H2,1-4H3,(H,28,29)(H,21,22,24).
What are the key properties of 4-[[[4-[2-[dimethylamino(methyl)carbamoyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]methyl]benzoic acid?
4-[[[4-[2-[dimethylamino(methyl)carbamoyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]methyl]benzoic acid has a molecular weight of 426.50 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[2-[dimethylamino(methyl)carbamoyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 66622091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).