1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid

C19H22N4O4 — CID 113193555

IUPAC1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1nc(NCc2ccc3c(c2)OCO3)cc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C19H22N4O4/c1-12-21-17(20-10-13-2-3-15-16(8-13)27-11-26-15)9-18(22-12)23-6-4-14(5-7-23)19(24)25/h2-3,8-9,14H,4-7,10-11H2,1H3,(H,24,25)(H,20,21,22)
InChIKeyKRCSLXIYHPCCIA-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.43
Rot. Bonds5

About 1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 113193555) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID113193555
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1nc(NCc2ccc3c(c2)OCO3)cc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C19H22N4O4/c1-12-21-17(20-10-13-2-3-15-16(8-13)27-11-26-15)9-18(22-12)23-6-4-14(5-7-23)19(24)25/h2-3,8-9,14H,4-7,10-11H2,1H3,(H,24,25)(H,20,21,22)
InChIKeyKRCSLXIYHPCCIA-UHFFFAOYSA-N
XLogP2.43
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109364113
2-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122293902
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone
CID 109370505
4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193235
1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 15840510
ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate
CID 21183904
6-N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112873049
N-(1,3-benzodioxol-5-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 5154889
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine
CID 112868249
6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109370495
1-(1,3-benzodioxol-5-yl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074987
6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid
CID 62907498

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid (CID 113193555) is 1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid is Cc1nc(NCc2ccc3c(c2)OCO3)cc(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is KRCSLXIYHPCCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-12-21-17(20-10-13-2-3-15-16(8-13)27-11-26-15)9-18(22-12)23-6-4-14(5-7-23)19(24)25/h2-3,8-9,14H,4-7,10-11H2,1H3,(H,24,25)(H,20,21,22).
What are the key properties of 1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 113193555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).