4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid

C19H22FN5O3 — CID 67038862

IUPAC4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid
SMILESCc1ccc(Nc2ncnc3c2OCCN3C2CCN(C(=O)O)CC2)c(F)c1
InChIInChI=1S/C19H22FN5O3/c1-12-2-3-15(14(20)10-12)23-17-16-18(22-11-21-17)25(8-9-28-16)13-4-6-24(7-5-13)19(26)27/h2-3,10-11,13H,4-9H2,1H3,(H,26,27)(H,21,22,23)
InChIKeyYXUSPCIZHVSLKY-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.01
Rot. Bonds3

About 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid

4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid (PubChem CID 67038862) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid
PubChem CID67038862
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Name4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid
SMILESCc1ccc(Nc2ncnc3c2OCCN3C2CCN(C(=O)O)CC2)c(F)c1
InChIInChI=1S/C19H22FN5O3/c1-12-2-3-15(14(20)10-12)23-17-16-18(22-11-21-17)25(8-9-28-16)13-4-6-24(7-5-13)19(26)27/h2-3,10-11,13H,4-9H2,1H3,(H,26,27)(H,21,22,23)
InChIKeyYXUSPCIZHVSLKY-UHFFFAOYSA-N
XLogP3.01
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid (CID 67038862) is 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid is Cc1ccc(Nc2ncnc3c2OCCN3C2CCN(C(=O)O)CC2)c(F)c1.
What is the InChIKey of 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid?
The InChIKey is YXUSPCIZHVSLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-12-2-3-15(14(20)10-12)23-17-16-18(22-11-21-17)25(8-9-28-16)13-4-6-24(7-5-13)19(26)27/h2-3,10-11,13H,4-9H2,1H3,(H,26,27)(H,21,22,23).
What are the key properties of 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid?
4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid has a molecular weight of 387.42 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67038862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).