[3-[[2-[2,5-dioxo-4-[3-(pyrimidin-2-ylamino)propyl]imidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium

C16H23N6O5+ — CID 21357469

IUPAC[3-[[2-[2,5-dioxo-4-[3-(pyrimidin-2-ylamino)propyl]imidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium
SMILESCC(CNC(=O)CN1C(=O)NC(CCCNc2ncccn2)C1=O)C(=O)[OH2+]
InChIInChI=1S/C16H22N6O5/c1-10(14(25)26)8-20-12(23)9-22-13(24)11(21-16(22)27)4-2-5-17-15-18-6-3-7-19-15/h3,6-7,10-11H,2,4-5,8-9H2,1H3,(H,20,23)(H,21,27)(H,25,26)(H,17,18,19)/p+1
InChIKeyAVSSNQHYUCISRR-UHFFFAOYSA-O
MW379.40 g/mol
LogP-1.41
Rot. Bonds10

About [3-[[2-[2,5-dioxo-4-[3-(pyrimidin-2-ylamino)propyl]imidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium

[3-[[2-[2,5-dioxo-4-[3-(pyrimidin-2-ylamino)propyl]imidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium (PubChem CID 21357469) has the molecular formula C16H23N6O5+ and a molecular weight of 379.40 g/mol. Its IUPAC name is [3-[[2-[2,5-dioxo-4-[3-(pyrimidin-2-ylamino)propyl]imidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium.

Molecular Properties

Compound Name[3-[[2-[2,5-dioxo-4-[3-(pyrimidin-2-ylamino)propyl]imidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium
PubChem CID21357469
Molecular FormulaC16H23N6O5+
Molecular Weight379.40 g/mol
Exact Mass379.17
IUPAC Name[3-[[2-[2,5-dioxo-4-[3-(pyrimidin-2-ylamino)propyl]imidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium
SMILESCC(CNC(=O)CN1C(=O)NC(CCCNc2ncccn2)C1=O)C(=O)[OH2+]
InChIInChI=1S/C16H22N6O5/c1-10(14(25)26)8-20-12(23)9-22-13(24)11(21-16(22)27)4-2-5-17-15-18-6-3-7-19-15/h3,6-7,10-11H,2,4-5,8-9H2,1H3,(H,20,23)(H,21,27)(H,25,26)(H,17,18,19)/p+1
InChIKeyAVSSNQHYUCISRR-UHFFFAOYSA-O
XLogP-1.41
TPSA156.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-[2,5-dioxo-4-[3-(pyrimidin-2-ylamino)propyl]imidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium?
The IUPAC name of [3-[[2-[2,5-dioxo-4-[3-(pyrimidin-2-ylamino)propyl]imidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium (CID 21357469) is [3-[[2-[2,5-dioxo-4-[3-(pyrimidin-2-ylamino)propyl]imidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium.
What is the SMILES notation for [3-[[2-[2,5-dioxo-4-[3-(pyrimidin-2-ylamino)propyl]imidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium?
The canonical SMILES for [3-[[2-[2,5-dioxo-4-[3-(pyrimidin-2-ylamino)propyl]imidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium is CC(CNC(=O)CN1C(=O)NC(CCCNc2ncccn2)C1=O)C(=O)[OH2+].
What is the InChIKey of [3-[[2-[2,5-dioxo-4-[3-(pyrimidin-2-ylamino)propyl]imidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium?
The InChIKey is AVSSNQHYUCISRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N6O5/c1-10(14(25)26)8-20-12(23)9-22-13(24)11(21-16(22)27)4-2-5-17-15-18-6-3-7-19-15/h3,6-7,10-11H,2,4-5,8-9H2,1H3,(H,20,23)(H,21,27)(H,25,26)(H,17,18,19)/p+1.
What are the key properties of [3-[[2-[2,5-dioxo-4-[3-(pyrimidin-2-ylamino)propyl]imidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium?
[3-[[2-[2,5-dioxo-4-[3-(pyrimidin-2-ylamino)propyl]imidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium has a molecular weight of 379.40 g/mol, XLogP of -1.41, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[2,5-dioxo-4-[3-(pyrimidin-2-ylamino)propyl]imidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium is sourced from PubChem (CID 21357469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).