1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid

C14H20FN5O3 — CID 74251005

IUPAC1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid
SMILESO=C(O)C1CNCCN(c2ncc(F)c(N3CCOCC3)n2)C1
InChIInChI=1S/C14H20FN5O3/c15-11-8-17-14(18-12(11)19-3-5-23-6-4-19)20-2-1-16-7-10(9-20)13(21)22/h8,10,16H,1-7,9H2,(H,21,22)
InChIKeyZDRQWPKJNGWULL-UHFFFAOYSA-N
MW325.34 g/mol
LogP-0.44
Rot. Bonds3

About 1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid

1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid (PubChem CID 74251005) has the molecular formula C14H20FN5O3 and a molecular weight of 325.34 g/mol. Its IUPAC name is 1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid
PubChem CID74251005
Molecular FormulaC14H20FN5O3
Molecular Weight325.34 g/mol
Exact Mass325.16
IUPAC Name1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid
SMILESO=C(O)C1CNCCN(c2ncc(F)c(N3CCOCC3)n2)C1
InChIInChI=1S/C14H20FN5O3/c15-11-8-17-14(18-12(11)19-3-5-23-6-4-19)20-2-1-16-7-10(9-20)13(21)22/h8,10,16H,1-7,9H2,(H,21,22)
InChIKeyZDRQWPKJNGWULL-UHFFFAOYSA-N
XLogP-0.44
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid with MolForge

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Related Compounds

2-{[5-Fluoro-2-(4-morpholinyl)-4-pyrimidinyl]amino}ethanol
CID 1945080
N-{2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethyl}acetamide
CID 50976549
4-(5-Fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-2-carboxylic acid
CID 56875085
5-fluoro-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 80777963
1-(5-Fluoropyrimidin-2-yl)piperazine-2-carboxylic acid
CID 71646287
4-(5-Fluoropyrimidin-2-yl)piperazine-2-carboxylic acid
CID 71649695
5-fluoro-4-N-(2-morpholin-4-ylethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80776838
5-fluoro-2-N-methyl-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 80778338
2-N-ethyl-5-fluoro-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 80778340
Ethyl 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propanoate
CID 80816516
Ethyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80816754
(2S)-4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-2-carboxylic acid
CID 95554819

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid?
The IUPAC name of 1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid (CID 74251005) is 1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid.
What is the SMILES notation for 1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid?
The canonical SMILES for 1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid is O=C(O)C1CNCCN(c2ncc(F)c(N3CCOCC3)n2)C1.
What is the InChIKey of 1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid?
The InChIKey is ZDRQWPKJNGWULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN5O3/c15-11-8-17-14(18-12(11)19-3-5-23-6-4-19)20-2-1-16-7-10(9-20)13(21)22/h8,10,16H,1-7,9H2,(H,21,22).
What are the key properties of 1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid?
1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid has a molecular weight of 325.34 g/mol, XLogP of -0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid is sourced from PubChem (CID 74251005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).