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

C13H17ClN4O3 — CID 87244935

IUPAC4-(4-chloro-2-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylic acid
SMILESCc1nc(Cl)c2c(n1)N(C1CCN(C(=O)O)CC1)CCO2
InChIInChI=1S/C13H17ClN4O3/c1-8-15-11(14)10-12(16-8)18(6-7-21-10)9-2-4-17(5-3-9)13(19)20/h9H,2-7H2,1H3,(H,19,20)
InChIKeySJQDSHLKVJRLKQ-UHFFFAOYSA-N
MW312.76 g/mol
LogP1.78
Rot. Bonds1

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

4-(4-chloro-2-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylic acid (PubChem CID 87244935) has the molecular formula C13H17ClN4O3 and a molecular weight of 312.76 g/mol. Its IUPAC name is 4-(4-chloro-2-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-chloro-2-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylic acid
PubChem CID87244935
Molecular FormulaC13H17ClN4O3
Molecular Weight312.76 g/mol
Exact Mass312.10
IUPAC Name4-(4-chloro-2-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylic acid
SMILESCc1nc(Cl)c2c(n1)N(C1CCN(C(=O)O)CC1)CCO2
InChIInChI=1S/C13H17ClN4O3/c1-8-15-11(14)10-12(16-8)18(6-7-21-10)9-2-4-17(5-3-9)13(19)20/h9H,2-7H2,1H3,(H,19,20)
InChIKeySJQDSHLKVJRLKQ-UHFFFAOYSA-N
XLogP1.78
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(4-chloro-2-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylic acid (CID 87244935) is 4-(4-chloro-2-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(4-chloro-2-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(4-chloro-2-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylic acid is Cc1nc(Cl)c2c(n1)N(C1CCN(C(=O)O)CC1)CCO2.
What is the InChIKey of 4-(4-chloro-2-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylic acid?
The InChIKey is SJQDSHLKVJRLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O3/c1-8-15-11(14)10-12(16-8)18(6-7-21-10)9-2-4-17(5-3-9)13(19)20/h9H,2-7H2,1H3,(H,19,20).
What are the key properties of 4-(4-chloro-2-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylic acid?
4-(4-chloro-2-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylic acid has a molecular weight of 312.76 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87244935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).