4-[4-(2,5-dihydropyrrole-1-carbonyl)-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde

C14H16FN5O2 — CID 168862197

IUPAC4-[4-(2,5-dihydropyrrole-1-carbonyl)-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ncc(F)c(C(=O)N3CC=CC3)n2)CC1
InChIInChI=1S/C14H16FN5O2/c15-11-9-16-14(20-7-5-18(10-21)6-8-20)17-12(11)13(22)19-3-1-2-4-19/h1-2,9-10H,3-8H2
InChIKeyLDGLAGVHFXQUAA-UHFFFAOYSA-N
MW305.31 g/mol
LogP-0.09
Rot. Bonds3

About 4-[4-(2,5-dihydropyrrole-1-carbonyl)-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde

4-[4-(2,5-dihydropyrrole-1-carbonyl)-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 168862197) has the molecular formula C14H16FN5O2 and a molecular weight of 305.31 g/mol. Its IUPAC name is 4-[4-(2,5-dihydropyrrole-1-carbonyl)-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-(2,5-dihydropyrrole-1-carbonyl)-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID168862197
Molecular FormulaC14H16FN5O2
Molecular Weight305.31 g/mol
Exact Mass305.13
IUPAC Name4-[4-(2,5-dihydropyrrole-1-carbonyl)-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ncc(F)c(C(=O)N3CC=CC3)n2)CC1
InChIInChI=1S/C14H16FN5O2/c15-11-9-16-14(20-7-5-18(10-21)6-8-20)17-12(11)13(22)19-3-1-2-4-19/h1-2,9-10H,3-8H2
InChIKeyLDGLAGVHFXQUAA-UHFFFAOYSA-N
XLogP-0.09
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dihydropyrrole-1-carbonyl)-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-(2,5-dihydropyrrole-1-carbonyl)-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde (CID 168862197) is 4-[4-(2,5-dihydropyrrole-1-carbonyl)-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-(2,5-dihydropyrrole-1-carbonyl)-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-(2,5-dihydropyrrole-1-carbonyl)-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2ncc(F)c(C(=O)N3CC=CC3)n2)CC1.
What is the InChIKey of 4-[4-(2,5-dihydropyrrole-1-carbonyl)-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is LDGLAGVHFXQUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O2/c15-11-9-16-14(20-7-5-18(10-21)6-8-20)17-12(11)13(22)19-3-1-2-4-19/h1-2,9-10H,3-8H2.
What are the key properties of 4-[4-(2,5-dihydropyrrole-1-carbonyl)-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde?
4-[4-(2,5-dihydropyrrole-1-carbonyl)-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 305.31 g/mol, XLogP of -0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dihydropyrrole-1-carbonyl)-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 168862197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).