tert-butyl 8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C21H28N4O4S — CID 170324130

IUPACtert-butyl 8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC1c2nc(Nc3ccc(CS(C)(=O)=O)cc3)ncc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28N4O4S/c1-14-18-16(10-11-25(14)20(26)29-21(2,3)4)12-22-19(24-18)23-17-8-6-15(7-9-17)13-30(5,27)28/h6-9,12,14H,10-11,13H2,1-5H3,(H,22,23,24)
InChIKeyMSFSXRSICFYXMI-UHFFFAOYSA-N
MW432.55 g/mol
LogP3.62
Rot. Bonds4

About tert-butyl 8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 170324130) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is tert-butyl 8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID170324130
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Nametert-butyl 8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC1c2nc(Nc3ccc(CS(C)(=O)=O)cc3)ncc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28N4O4S/c1-14-18-16(10-11-25(14)20(26)29-21(2,3)4)12-22-19(24-18)23-17-8-6-15(7-9-17)13-30(5,27)28/h6-9,12,14H,10-11,13H2,1-5H3,(H,22,23,24)
InChIKeyMSFSXRSICFYXMI-UHFFFAOYSA-N
XLogP3.62
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 8-methyl-7-[8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 170324423
tert-butyl 7-[4-(dimethylsulfamoylmethyl)anilino]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
CID 170324951
tert-butyl 2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 170324719
tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106267
tert-butyl 7-[2-[4-(2-methoxyethylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 170324749
tert-butyl 2-[3-(morpholin-4-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 170324699
tert-butyl (2R,4R)-2-methyl-4-[2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate;molecular hydrogen
CID 156640875
tert-butyl 8-methyl-4-[8-methyl-2-[4-[(1-methylsulfonylazetidin-3-yl)methyl]anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 169232554
tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate
CID 55985019
tert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081518
tert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164531354
7-(11-methyl-4,6-dioxa-2,8-diazatricyclo[5.4.0.03,5]undeca-1(11),7,9-trien-10-yl)-N-[4-(methylsulfonylmethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
CID 170585746

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 170324130) is tert-butyl 8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC1c2nc(Nc3ccc(CS(C)(=O)=O)cc3)ncc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is MSFSXRSICFYXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-14-18-16(10-11-25(14)20(26)29-21(2,3)4)12-22-19(24-18)23-17-8-6-15(7-9-17)13-30(5,27)28/h6-9,12,14H,10-11,13H2,1-5H3,(H,22,23,24).
What are the key properties of tert-butyl 8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 432.55 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 170324130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).