N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide

C17H17N5O2 — CID 50960897

IUPACN-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide
SMILESCc1nc(C2CC2)ncc1C(=O)N(C)Cc1ccc2nonc2c1
InChIInChI=1S/C17H17N5O2/c1-10-13(8-18-16(19-10)12-4-5-12)17(23)22(2)9-11-3-6-14-15(7-11)21-24-20-14/h3,6-8,12H,4-5,9H2,1-2H3
InChIKeyVDPPUOOIFJFTFR-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.47
Rot. Bonds4

About N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide

N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide (PubChem CID 50960897) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide
PubChem CID50960897
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide
SMILESCc1nc(C2CC2)ncc1C(=O)N(C)Cc1ccc2nonc2c1
InChIInChI=1S/C17H17N5O2/c1-10-13(8-18-16(19-10)12-4-5-12)17(23)22(2)9-11-3-6-14-15(7-11)21-24-20-14/h3,6-8,12H,4-5,9H2,1-2H3
InChIKeyVDPPUOOIFJFTFR-UHFFFAOYSA-N
XLogP2.47
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide (CID 50960897) is N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide is Cc1nc(C2CC2)ncc1C(=O)N(C)Cc1ccc2nonc2c1.
What is the InChIKey of N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide?
The InChIKey is VDPPUOOIFJFTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-10-13(8-18-16(19-10)12-4-5-12)17(23)22(2)9-11-3-6-14-15(7-11)21-24-20-14/h3,6-8,12H,4-5,9H2,1-2H3.
What are the key properties of N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide?
N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide has a molecular weight of 323.36 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 50960897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).