1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid

C19H22N4O4 — CID 113194220

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1cc(N2CCC(C(=O)O)CC2)nc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C19H22N4O4/c1-12-10-17(23-6-4-13(5-7-23)18(24)25)22-19(20-12)21-14-2-3-15-16(11-14)27-9-8-26-15/h2-3,10-11,13H,4-9H2,1H3,(H,24,25)(H,20,21,22)
InChIKeySXPRNFODUWKIPP-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.60
Rot. Bonds4

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid

1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 113194220) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID113194220
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1cc(N2CCC(C(=O)O)CC2)nc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C19H22N4O4/c1-12-10-17(23-6-4-13(5-7-23)18(24)25)22-19(20-12)21-14-2-3-15-16(11-14)27-9-8-26-15/h2-3,10-11,13H,4-9H2,1H3,(H,24,25)(H,20,21,22)
InChIKeySXPRNFODUWKIPP-UHFFFAOYSA-N
XLogP2.60
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194155
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112926131
1-[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194179
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-amine
CID 112922916
N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112922222
N-(1,3-benzodioxol-5-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112926130
1-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194079
1-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194176
1-[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194172
N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112924003
N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]oxane-4-carboxamide
CID 122288097
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-2-amine
CID 112927730

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid (CID 113194220) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid is Cc1cc(N2CCC(C(=O)O)CC2)nc(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is SXPRNFODUWKIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-12-10-17(23-6-4-13(5-7-23)18(24)25)22-19(20-12)21-14-2-3-15-16(11-14)27-9-8-26-15/h2-3,10-11,13H,4-9H2,1H3,(H,24,25)(H,20,21,22).
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 113194220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).