5-[[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]oxolane-2-carboxamide

C17H19N5O4 — CID 133380633

IUPAC5-[[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]oxolane-2-carboxamide
SMILESCc1cc(NCC2CCC(C(N)=O)O2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H19N5O4/c1-10-8-15(19-9-13-6-7-14(26-13)16(18)23)21-17(20-10)11-2-4-12(5-3-11)22(24)25/h2-5,8,13-14H,6-7,9H2,1H3,(H2,18,23)(H,19,20,21)
InChIKeyJDQGWTKENJTNKT-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.81
Rot. Bonds6

About 5-[[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]oxolane-2-carboxamide

5-[[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]oxolane-2-carboxamide (PubChem CID 133380633) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 5-[[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name5-[[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]oxolane-2-carboxamide
PubChem CID133380633
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name5-[[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]oxolane-2-carboxamide
SMILESCc1cc(NCC2CCC(C(N)=O)O2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H19N5O4/c1-10-8-15(19-9-13-6-7-14(26-13)16(18)23)21-17(20-10)11-2-4-12(5-3-11)22(24)25/h2-5,8,13-14H,6-7,9H2,1H3,(H2,18,23)(H,19,20,21)
InChIKeyJDQGWTKENJTNKT-UHFFFAOYSA-N
XLogP1.81
TPSA133.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]oxolane-2-carboxamide?
The IUPAC name of 5-[[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]oxolane-2-carboxamide (CID 133380633) is 5-[[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]oxolane-2-carboxamide.
What is the SMILES notation for 5-[[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]oxolane-2-carboxamide?
The canonical SMILES for 5-[[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]oxolane-2-carboxamide is Cc1cc(NCC2CCC(C(N)=O)O2)nc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 5-[[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]oxolane-2-carboxamide?
The InChIKey is JDQGWTKENJTNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-10-8-15(19-9-13-6-7-14(26-13)16(18)23)21-17(20-10)11-2-4-12(5-3-11)22(24)25/h2-5,8,13-14H,6-7,9H2,1H3,(H2,18,23)(H,19,20,21).
What are the key properties of 5-[[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]oxolane-2-carboxamide?
5-[[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]oxolane-2-carboxamide has a molecular weight of 357.37 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 133380633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).