N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide

C17H21N5O3 — CID 166419184

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESC#CCCC1(CCNC(=O)c2cnc(C3CCOCC3)[nH]c2=O)N=N1
InChIInChI=1S/C17H21N5O3/c1-2-3-6-17(21-22-17)7-8-18-15(23)13-11-19-14(20-16(13)24)12-4-9-25-10-5-12/h1,11-12H,3-10H2,(H,18,23)(H,19,20,24)
InChIKeyCYFKGISUEVHISJ-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.36
Rot. Bonds7

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 166419184) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID166419184
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESC#CCCC1(CCNC(=O)c2cnc(C3CCOCC3)[nH]c2=O)N=N1
InChIInChI=1S/C17H21N5O3/c1-2-3-6-17(21-22-17)7-8-18-15(23)13-11-19-14(20-16(13)24)12-4-9-25-10-5-12/h1,11-12H,3-10H2,(H,18,23)(H,19,20,24)
InChIKeyCYFKGISUEVHISJ-UHFFFAOYSA-N
XLogP1.36
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide (CID 166419184) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide is C#CCCC1(CCNC(=O)c2cnc(C3CCOCC3)[nH]c2=O)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is CYFKGISUEVHISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-2-3-6-17(21-22-17)7-8-18-15(23)13-11-19-14(20-16(13)24)12-4-9-25-10-5-12/h1,11-12H,3-10H2,(H,18,23)(H,19,20,24).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 166419184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).