tert-butyl N-[2-(7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-ylamino)ethyl]carbamate

C14H22N4O2S — CID 103278679

IUPACtert-butyl N-[2-(7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-ylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ncc2c(n1)CCSC2
InChIInChI=1S/C14H22N4O2S/c1-14(2,3)20-13(19)16-6-5-15-12-17-8-10-9-21-7-4-11(10)18-12/h8H,4-7,9H2,1-3H3,(H,16,19)(H,15,17,18)
InChIKeyVQVXZIVJWSXRGF-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.20
Rot. Bonds4

About tert-butyl N-[2-(7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-ylamino)ethyl]carbamate

tert-butyl N-[2-(7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-ylamino)ethyl]carbamate (PubChem CID 103278679) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is tert-butyl N-[2-(7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-ylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-ylamino)ethyl]carbamate
PubChem CID103278679
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Nametert-butyl N-[2-(7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-ylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ncc2c(n1)CCSC2
InChIInChI=1S/C14H22N4O2S/c1-14(2,3)20-13(19)16-6-5-15-12-17-8-10-9-21-7-4-11(10)18-12/h8H,4-7,9H2,1-3H3,(H,16,19)(H,15,17,18)
InChIKeyVQVXZIVJWSXRGF-UHFFFAOYSA-N
XLogP2.20
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-ylamino)ethyl]carbamate
CID 103278697
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-[2-[(7,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-2-yl)amino]ethyl]carbamate
CID 103278718
tert-butyl N-[2-[(7-ethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)amino]ethyl]carbamate
CID 103278713
4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid
CID 114518096
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate
CID 135268117
tert-butyl N-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylamino)ethyl]carbamate
CID 114518201
tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
CID 104626018
tert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate
CID 114518194
tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 112639562
tert-butyl N-[3-[(5-iodopyrimidin-2-yl)amino]propyl]carbamate
CID 104843546
tert-butyl N-[2-[(4-cyclopentylpyrimidin-2-yl)amino]ethyl]carbamate
CID 103278680

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-ylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-ylamino)ethyl]carbamate (CID 103278679) is tert-butyl N-[2-(7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-ylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-ylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-ylamino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ncc2c(n1)CCSC2.
What is the InChIKey of tert-butyl N-[2-(7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-ylamino)ethyl]carbamate?
The InChIKey is VQVXZIVJWSXRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-14(2,3)20-13(19)16-6-5-15-12-17-8-10-9-21-7-4-11(10)18-12/h8H,4-7,9H2,1-3H3,(H,16,19)(H,15,17,18).
What are the key properties of tert-butyl N-[2-(7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-ylamino)ethyl]carbamate?
tert-butyl N-[2-(7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-ylamino)ethyl]carbamate has a molecular weight of 310.42 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-ylamino)ethyl]carbamate is sourced from PubChem (CID 103278679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).