N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(3-methoxyphenyl)pyrimidine-2-carboxamide

C19H19N5O2 — CID 166416909

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(3-methoxyphenyl)pyrimidine-2-carboxamide
SMILESC#CCCC1(CCNC(=O)c2ncc(-c3cccc(OC)c3)cn2)N=N1
InChIInChI=1S/C19H19N5O2/c1-3-4-8-19(23-24-19)9-10-20-18(25)17-21-12-15(13-22-17)14-6-5-7-16(11-14)26-2/h1,5-7,11-13H,4,8-10H2,2H3,(H,20,25)
InChIKeyQRIXRVZMOHEMDE-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.85
Rot. Bonds8

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(3-methoxyphenyl)pyrimidine-2-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(3-methoxyphenyl)pyrimidine-2-carboxamide (PubChem CID 166416909) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(3-methoxyphenyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(3-methoxyphenyl)pyrimidine-2-carboxamide
PubChem CID166416909
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(3-methoxyphenyl)pyrimidine-2-carboxamide
SMILESC#CCCC1(CCNC(=O)c2ncc(-c3cccc(OC)c3)cn2)N=N1
InChIInChI=1S/C19H19N5O2/c1-3-4-8-19(23-24-19)9-10-20-18(25)17-21-12-15(13-22-17)14-6-5-7-16(11-14)26-2/h1,5-7,11-13H,4,8-10H2,2H3,(H,20,25)
InChIKeyQRIXRVZMOHEMDE-UHFFFAOYSA-N
XLogP2.85
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 166416546
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]azetidine-2-carboxamide
CID 166416704
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 166416469
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide
CID 154783215
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 167899796
3-methoxy-N-[2-[[4-(3-methoxyphenyl)benzoyl]amino]ethyl]benzamide
CID 134802561
2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 166430099
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide
CID 166419172
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid
CID 166430433
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxy-5-methoxyphenyl)propan-2-yl]propanamide
CID 166418289
methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate
CID 167863790
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 166419183

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(3-methoxyphenyl)pyrimidine-2-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(3-methoxyphenyl)pyrimidine-2-carboxamide (CID 166416909) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(3-methoxyphenyl)pyrimidine-2-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(3-methoxyphenyl)pyrimidine-2-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(3-methoxyphenyl)pyrimidine-2-carboxamide is C#CCCC1(CCNC(=O)c2ncc(-c3cccc(OC)c3)cn2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(3-methoxyphenyl)pyrimidine-2-carboxamide?
The InChIKey is QRIXRVZMOHEMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-3-4-8-19(23-24-19)9-10-20-18(25)17-21-12-15(13-22-17)14-6-5-7-16(11-14)26-2/h1,5-7,11-13H,4,8-10H2,2H3,(H,20,25).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(3-methoxyphenyl)pyrimidine-2-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(3-methoxyphenyl)pyrimidine-2-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 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]-5-(3-methoxyphenyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 166416909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).