(2,4-dimethylpyrimidin-5-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate

C20H21FN6O3S — CID 130222023

IUPAC(2,4-dimethylpyrimidin-5-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
SMILESCc1ncc(OC(=O)N(C)Cc2csc(NC(=O)NCc3cccc(F)c3)n2)c(C)n1
InChIInChI=1S/C20H21FN6O3S/c1-12-17(9-22-13(2)24-12)30-20(29)27(3)10-16-11-31-19(25-16)26-18(28)23-8-14-5-4-6-15(21)7-14/h4-7,9,11H,8,10H2,1-3H3,(H2,23,25,26,28)
InChIKeyDCHISLDMSUXKMN-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.64
Rot. Bonds6

About (2,4-dimethylpyrimidin-5-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate

(2,4-dimethylpyrimidin-5-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate (PubChem CID 130222023) has the molecular formula C20H21FN6O3S and a molecular weight of 444.49 g/mol. Its IUPAC name is (2,4-dimethylpyrimidin-5-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Name(2,4-dimethylpyrimidin-5-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
PubChem CID130222023
Molecular FormulaC20H21FN6O3S
Molecular Weight444.49 g/mol
Exact Mass444.14
IUPAC Name(2,4-dimethylpyrimidin-5-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
SMILESCc1ncc(OC(=O)N(C)Cc2csc(NC(=O)NCc3cccc(F)c3)n2)c(C)n1
InChIInChI=1S/C20H21FN6O3S/c1-12-17(9-22-13(2)24-12)30-20(29)27(3)10-16-11-31-19(25-16)26-18(28)23-8-14-5-4-6-15(21)7-14/h4-7,9,11H,8,10H2,1-3H3,(H2,23,25,26,28)
InChIKeyDCHISLDMSUXKMN-UHFFFAOYSA-N
XLogP3.64
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylpyrimidin-5-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate?
The IUPAC name of (2,4-dimethylpyrimidin-5-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate (CID 130222023) is (2,4-dimethylpyrimidin-5-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for (2,4-dimethylpyrimidin-5-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate?
The canonical SMILES for (2,4-dimethylpyrimidin-5-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate is Cc1ncc(OC(=O)N(C)Cc2csc(NC(=O)NCc3cccc(F)c3)n2)c(C)n1.
What is the InChIKey of (2,4-dimethylpyrimidin-5-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate?
The InChIKey is DCHISLDMSUXKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O3S/c1-12-17(9-22-13(2)24-12)30-20(29)27(3)10-16-11-31-19(25-16)26-18(28)23-8-14-5-4-6-15(21)7-14/h4-7,9,11H,8,10H2,1-3H3,(H2,23,25,26,28).
What are the key properties of (2,4-dimethylpyrimidin-5-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate?
(2,4-dimethylpyrimidin-5-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate has a molecular weight of 444.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylpyrimidin-5-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 130222023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).