methyl 4-[cyclopropylmethyl-(5-methoxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2H-pyrimidine-1-carboxylate

C22H32N4O3S — CID 141487526

IUPACmethyl 4-[cyclopropylmethyl-(5-methoxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2H-pyrimidine-1-carboxylate
SMILESCOC(=O)N1C=CC(N(CC2CC2)c2nc3c(s2)C(C)(C)CC(OC)C3(C)C)=NC1
InChIInChI=1S/C22H32N4O3S/c1-21(2)11-15(28-5)22(3,4)17-18(21)30-19(24-17)26(12-14-7-8-14)16-9-10-25(13-23-16)20(27)29-6/h9-10,14-15H,7-8,11-13H2,1-6H3
InChIKeyROHHXRVRSGYNLB-UHFFFAOYSA-N
MW432.59 g/mol
LogP4.29
Rot. Bonds4

About methyl 4-[cyclopropylmethyl-(5-methoxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2H-pyrimidine-1-carboxylate

methyl 4-[cyclopropylmethyl-(5-methoxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2H-pyrimidine-1-carboxylate (PubChem CID 141487526) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is methyl 4-[cyclopropylmethyl-(5-methoxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2H-pyrimidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[cyclopropylmethyl-(5-methoxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2H-pyrimidine-1-carboxylate
PubChem CID141487526
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Namemethyl 4-[cyclopropylmethyl-(5-methoxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2H-pyrimidine-1-carboxylate
SMILESCOC(=O)N1C=CC(N(CC2CC2)c2nc3c(s2)C(C)(C)CC(OC)C3(C)C)=NC1
InChIInChI=1S/C22H32N4O3S/c1-21(2)11-15(28-5)22(3,4)17-18(21)30-19(24-17)26(12-14-7-8-14)16-9-10-25(13-23-16)20(27)29-6/h9-10,14-15H,7-8,11-13H2,1-6H3
InChIKeyROHHXRVRSGYNLB-UHFFFAOYSA-N
XLogP4.29
TPSA67.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[cyclopropylmethyl-(5-methoxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2H-pyrimidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[cyclopropylmethyl-(5-methoxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2H-pyrimidine-1-carboxylate?
The IUPAC name of methyl 4-[cyclopropylmethyl-(5-methoxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2H-pyrimidine-1-carboxylate (CID 141487526) is methyl 4-[cyclopropylmethyl-(5-methoxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2H-pyrimidine-1-carboxylate.
What is the SMILES notation for methyl 4-[cyclopropylmethyl-(5-methoxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2H-pyrimidine-1-carboxylate?
The canonical SMILES for methyl 4-[cyclopropylmethyl-(5-methoxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2H-pyrimidine-1-carboxylate is COC(=O)N1C=CC(N(CC2CC2)c2nc3c(s2)C(C)(C)CC(OC)C3(C)C)=NC1.
What is the InChIKey of methyl 4-[cyclopropylmethyl-(5-methoxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2H-pyrimidine-1-carboxylate?
The InChIKey is ROHHXRVRSGYNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-21(2)11-15(28-5)22(3,4)17-18(21)30-19(24-17)26(12-14-7-8-14)16-9-10-25(13-23-16)20(27)29-6/h9-10,14-15H,7-8,11-13H2,1-6H3.
What are the key properties of methyl 4-[cyclopropylmethyl-(5-methoxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2H-pyrimidine-1-carboxylate?
methyl 4-[cyclopropylmethyl-(5-methoxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2H-pyrimidine-1-carboxylate has a molecular weight of 432.59 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[cyclopropylmethyl-(5-methoxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2H-pyrimidine-1-carboxylate is sourced from PubChem (CID 141487526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).