4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde

C14H18FN5O3 — CID 175378395

IUPAC4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCOC1CN(C(=O)c2nc(N3CCN(C=O)CC3)ncc2F)C1
InChIInChI=1S/C14H18FN5O3/c1-23-10-7-20(8-10)13(22)12-11(15)6-16-14(17-12)19-4-2-18(9-21)3-5-19/h6,9-10H,2-5,7-8H2,1H3
InChIKeyXWSTVPKWAXULOY-UHFFFAOYSA-N
MW323.33 g/mol
LogP-0.64
Rot. Bonds4

About 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde

4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 175378395) has the molecular formula C14H18FN5O3 and a molecular weight of 323.33 g/mol. Its IUPAC name is 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID175378395
Molecular FormulaC14H18FN5O3
Molecular Weight323.33 g/mol
Exact Mass323.14
IUPAC Name4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCOC1CN(C(=O)c2nc(N3CCN(C=O)CC3)ncc2F)C1
InChIInChI=1S/C14H18FN5O3/c1-23-10-7-20(8-10)13(22)12-11(15)6-16-14(17-12)19-4-2-18(9-21)3-5-19/h6,9-10H,2-5,7-8H2,1H3
InChIKeyXWSTVPKWAXULOY-UHFFFAOYSA-N
XLogP-0.64
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde (CID 175378395) is 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde is COC1CN(C(=O)c2nc(N3CCN(C=O)CC3)ncc2F)C1.
What is the InChIKey of 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is XWSTVPKWAXULOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O3/c1-23-10-7-20(8-10)13(22)12-11(15)6-16-14(17-12)19-4-2-18(9-21)3-5-19/h6,9-10H,2-5,7-8H2,1H3.
What are the key properties of 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde?
4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 323.33 g/mol, XLogP of -0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 175378395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).