6-amino-1H-pyrimidin-2-one;tert-butyl N-benzyl-N-pentylcarbamate;2-(methoxymethyl)-1,3-dioxolane

C26H42N4O6 — CID 142134289

IUPAC6-amino-1H-pyrimidin-2-one;tert-butyl N-benzyl-N-pentylcarbamate;2-(methoxymethyl)-1,3-dioxolane
SMILESCCCCCN(Cc1ccccc1)C(=O)OC(C)(C)C.COCC1OCCO1.Nc1ccnc(=O)[nH]1
InChIInChI=1S/C17H27NO2.C5H10O3.C4H5N3O/c1-5-6-10-13-18(16(19)20-17(2,3)4)14-15-11-8-7-9-12-15;1-6-4-5-7-2-3-8-5;5-3-1-2-6-4(8)7-3/h7-9,11-12H,5-6,10,13-14H2,1-4H3;5H,2-4H2,1H3;1-2H,(H3,5,6,7,8)
InChIKeyZIMUAZBCHMIQQM-UHFFFAOYSA-N
MW506.64 g/mol
LogP3.97
Rot. Bonds8

About 6-amino-1H-pyrimidin-2-one;tert-butyl N-benzyl-N-pentylcarbamate;2-(methoxymethyl)-1,3-dioxolane

6-amino-1H-pyrimidin-2-one;tert-butyl N-benzyl-N-pentylcarbamate;2-(methoxymethyl)-1,3-dioxolane (PubChem CID 142134289) has the molecular formula C26H42N4O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is 6-amino-1H-pyrimidin-2-one;tert-butyl N-benzyl-N-pentylcarbamate;2-(methoxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name6-amino-1H-pyrimidin-2-one;tert-butyl N-benzyl-N-pentylcarbamate;2-(methoxymethyl)-1,3-dioxolane
PubChem CID142134289
Molecular FormulaC26H42N4O6
Molecular Weight506.64 g/mol
Exact Mass506.31
IUPAC Name6-amino-1H-pyrimidin-2-one;tert-butyl N-benzyl-N-pentylcarbamate;2-(methoxymethyl)-1,3-dioxolane
SMILESCCCCCN(Cc1ccccc1)C(=O)OC(C)(C)C.COCC1OCCO1.Nc1ccnc(=O)[nH]1
InChIInChI=1S/C17H27NO2.C5H10O3.C4H5N3O/c1-5-6-10-13-18(16(19)20-17(2,3)4)14-15-11-8-7-9-12-15;1-6-4-5-7-2-3-8-5;5-3-1-2-6-4(8)7-3/h7-9,11-12H,5-6,10,13-14H2,1-4H3;5H,2-4H2,1H3;1-2H,(H3,5,6,7,8)
InChIKeyZIMUAZBCHMIQQM-UHFFFAOYSA-N
XLogP3.97
TPSA129.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1H-pyrimidin-2-one;tert-butyl N-benzyl-N-pentylcarbamate;2-(methoxymethyl)-1,3-dioxolane?
The IUPAC name of 6-amino-1H-pyrimidin-2-one;tert-butyl N-benzyl-N-pentylcarbamate;2-(methoxymethyl)-1,3-dioxolane (CID 142134289) is 6-amino-1H-pyrimidin-2-one;tert-butyl N-benzyl-N-pentylcarbamate;2-(methoxymethyl)-1,3-dioxolane.
What is the SMILES notation for 6-amino-1H-pyrimidin-2-one;tert-butyl N-benzyl-N-pentylcarbamate;2-(methoxymethyl)-1,3-dioxolane?
The canonical SMILES for 6-amino-1H-pyrimidin-2-one;tert-butyl N-benzyl-N-pentylcarbamate;2-(methoxymethyl)-1,3-dioxolane is CCCCCN(Cc1ccccc1)C(=O)OC(C)(C)C.COCC1OCCO1.Nc1ccnc(=O)[nH]1.
What is the InChIKey of 6-amino-1H-pyrimidin-2-one;tert-butyl N-benzyl-N-pentylcarbamate;2-(methoxymethyl)-1,3-dioxolane?
The InChIKey is ZIMUAZBCHMIQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2.C5H10O3.C4H5N3O/c1-5-6-10-13-18(16(19)20-17(2,3)4)14-15-11-8-7-9-12-15;1-6-4-5-7-2-3-8-5;5-3-1-2-6-4(8)7-3/h7-9,11-12H,5-6,10,13-14H2,1-4H3;5H,2-4H2,1H3;1-2H,(H3,5,6,7,8).
What are the key properties of 6-amino-1H-pyrimidin-2-one;tert-butyl N-benzyl-N-pentylcarbamate;2-(methoxymethyl)-1,3-dioxolane?
6-amino-1H-pyrimidin-2-one;tert-butyl N-benzyl-N-pentylcarbamate;2-(methoxymethyl)-1,3-dioxolane has a molecular weight of 506.64 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1H-pyrimidin-2-one;tert-butyl N-benzyl-N-pentylcarbamate;2-(methoxymethyl)-1,3-dioxolane is sourced from PubChem (CID 142134289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).