tert-butyl N-[1-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate

C16H26N4O2S — CID 24928040

IUPACtert-butyl N-[1-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate
SMILESCSc1ncc2c(n1)CCN(CC(C)NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H26N4O2S/c1-11(18-15(21)22-16(2,3)4)9-20-7-6-13-12(10-20)8-17-14(19-13)23-5/h8,11H,6-7,9-10H2,1-5H3,(H,18,21)
InChIKeyBWHSEBXQSVGYSC-UHFFFAOYSA-N
MW338.48 g/mol
LogP2.47
Rot. Bonds4

About tert-butyl N-[1-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate

tert-butyl N-[1-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate (PubChem CID 24928040) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is tert-butyl N-[1-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate
PubChem CID24928040
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Nametert-butyl N-[1-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate
SMILESCSc1ncc2c(n1)CCN(CC(C)NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H26N4O2S/c1-11(18-15(21)22-16(2,3)4)9-20-7-6-13-12(10-20)8-17-14(19-13)23-5/h8,11H,6-7,9-10H2,1-5H3,(H,18,21)
InChIKeyBWHSEBXQSVGYSC-UHFFFAOYSA-N
XLogP2.47
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate
CID 24928054
tert-butyl N-[1-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)propan-2-yl]carbamate
CID 175178834
tert-butyl N-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]carbamate
CID 174380521
5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2,4-triol
CID 24928418
tert-butyl N-[2-[(6-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)amino]ethyl]carbamate
CID 103278721
tert-butyl N-[1-(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate
CID 135916456
tert-butyl N-[1-[2-(cyclopropylmethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]propan-2-yl]carbamate
CID 135920216
3-methyl-4-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)butanoic acid
CID 126630237
6-[(2,6-dichloro-3-pyridinyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24916718
ethyl 3-methyl-4-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)butanoate
CID 126630231
6-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24916340
tert-butyl N-[(2S)-1-morpholin-4-ylpropan-2-yl]carbamate
CID 58441909

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate (CID 24928040) is tert-butyl N-[1-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate is CSc1ncc2c(n1)CCN(CC(C)NC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-[1-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate?
The InChIKey is BWHSEBXQSVGYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-11(18-15(21)22-16(2,3)4)9-20-7-6-13-12(10-20)8-17-14(19-13)23-5/h8,11H,6-7,9-10H2,1-5H3,(H,18,21).
What are the key properties of tert-butyl N-[1-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate?
tert-butyl N-[1-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate has a molecular weight of 338.48 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate is sourced from PubChem (CID 24928040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).