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

C17H25N3O4 — CID 136627243

IUPACtert-butyl N-(cyclopropylmethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1nc2c(c(=O)[nH]1)COCC2)CC1CC1
InChIInChI=1S/C17H25N3O4/c1-17(2,3)24-16(22)20(8-11-4-5-11)9-14-18-13-6-7-23-10-12(13)15(21)19-14/h11H,4-10H2,1-3H3,(H,18,19,21)
InChIKeyIWRDOHYCWFQYCG-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.99
Rot. Bonds4

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

tert-butyl N-(cyclopropylmethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate (PubChem CID 136627243) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl N-(cyclopropylmethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(cyclopropylmethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate
PubChem CID136627243
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nametert-butyl N-(cyclopropylmethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1nc2c(c(=O)[nH]1)COCC2)CC1CC1
InChIInChI=1S/C17H25N3O4/c1-17(2,3)24-16(22)20(8-11-4-5-11)9-14-18-13-6-7-23-10-12(13)15(21)19-14/h11H,4-10H2,1-3H3,(H,18,19,21)
InChIKeyIWRDOHYCWFQYCG-UHFFFAOYSA-N
XLogP1.99
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-(cyclopropylmethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyclopropylmethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-(cyclopropylmethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate (CID 136627243) is tert-butyl N-(cyclopropylmethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(cyclopropylmethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(cyclopropylmethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1nc2c(c(=O)[nH]1)COCC2)CC1CC1.
What is the InChIKey of tert-butyl N-(cyclopropylmethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate?
The InChIKey is IWRDOHYCWFQYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-17(2,3)24-16(22)20(8-11-4-5-11)9-14-18-13-6-7-23-10-12(13)15(21)19-14/h11H,4-10H2,1-3H3,(H,18,19,21).
What are the key properties of tert-butyl N-(cyclopropylmethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate?
tert-butyl N-(cyclopropylmethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate has a molecular weight of 335.40 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(cyclopropylmethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate is sourced from PubChem (CID 136627243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).