tert-butyl N-[2-[2-(cyclopropylmethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate

C18H28N4O3 — CID 135865890

IUPACtert-butyl N-[2-[2-(cyclopropylmethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCc2c(nc(CC3CC3)[nH]c2=O)C1
InChIInChI=1S/C18H28N4O3/c1-18(2,3)25-17(24)19-7-9-22-8-6-13-14(11-22)20-15(21-16(13)23)10-12-4-5-12/h12H,4-11H2,1-3H3,(H,19,24)(H,20,21,23)
InChIKeyPUQMXTPUBRCEQN-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.61
Rot. Bonds5

About tert-butyl N-[2-[2-(cyclopropylmethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate

tert-butyl N-[2-[2-(cyclopropylmethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate (PubChem CID 135865890) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(cyclopropylmethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(cyclopropylmethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate
PubChem CID135865890
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Nametert-butyl N-[2-[2-(cyclopropylmethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCc2c(nc(CC3CC3)[nH]c2=O)C1
InChIInChI=1S/C18H28N4O3/c1-18(2,3)25-17(24)19-7-9-22-8-6-13-14(11-22)20-15(21-16(13)23)10-12-4-5-12/h12H,4-11H2,1-3H3,(H,19,24)(H,20,21,23)
InChIKeyPUQMXTPUBRCEQN-UHFFFAOYSA-N
XLogP1.61
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(cyclopropylmethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(cyclopropylmethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate (CID 135865890) is tert-butyl N-[2-[2-(cyclopropylmethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(cyclopropylmethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(cyclopropylmethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCN1CCc2c(nc(CC3CC3)[nH]c2=O)C1.
What is the InChIKey of tert-butyl N-[2-[2-(cyclopropylmethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate?
The InChIKey is PUQMXTPUBRCEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-18(2,3)25-17(24)19-7-9-22-8-6-13-14(11-22)20-15(21-16(13)23)10-12-4-5-12/h12H,4-11H2,1-3H3,(H,19,24)(H,20,21,23).
What are the key properties of tert-butyl N-[2-[2-(cyclopropylmethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate?
tert-butyl N-[2-[2-(cyclopropylmethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate has a molecular weight of 348.45 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(cyclopropylmethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate is sourced from PubChem (CID 135865890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).