N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide

C14H18N6O2 — CID 167773383

IUPACN-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
SMILESC#CCCC1(CCC(=O)NCc2nc(CN)cc(=O)[nH]2)N=N1
InChIInChI=1S/C14H18N6O2/c1-2-3-5-14(19-20-14)6-4-12(21)16-9-11-17-10(8-15)7-13(22)18-11/h1,7H,3-6,8-9,15H2,(H,16,21)(H,17,18,22)
InChIKeyKAQGXEQOTDANJR-UHFFFAOYSA-N
MW302.34 g/mol
LogP0.20
Rot. Bonds8

About N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide

N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide (PubChem CID 167773383) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
PubChem CID167773383
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC NameN-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
SMILESC#CCCC1(CCC(=O)NCc2nc(CN)cc(=O)[nH]2)N=N1
InChIInChI=1S/C14H18N6O2/c1-2-3-5-14(19-20-14)6-4-12(21)16-9-11-17-10(8-15)7-13(22)18-11/h1,7H,3-6,8-9,15H2,(H,16,21)(H,17,18,22)
InChIKeyKAQGXEQOTDANJR-UHFFFAOYSA-N
XLogP0.20
TPSA125.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 50.20
H-Bond Donors ≤ 53
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-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
The IUPAC name of N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide (CID 167773383) is N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide.
What is the SMILES notation for N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
The canonical SMILES for N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide is C#CCCC1(CCC(=O)NCc2nc(CN)cc(=O)[nH]2)N=N1.
What is the InChIKey of N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
The InChIKey is KAQGXEQOTDANJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2/c1-2-3-5-14(19-20-14)6-4-12(21)16-9-11-17-10(8-15)7-13(22)18-11/h1,7H,3-6,8-9,15H2,(H,16,21)(H,17,18,22).
What are the key properties of N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide has a molecular weight of 302.34 g/mol, XLogP of 0.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide is sourced from PubChem (CID 167773383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).