6-amino-5-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]acetyl]-1,3-dimethylpyrimidine-2,4-dione

C21H26N4O5 — CID 34940856

IUPAC6-amino-5-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(=O)CN(Cc2ccc3c(c2)OCO3)C2CCCC2)c(=O)n(C)c1=O
InChIInChI=1S/C21H26N4O5/c1-23-19(22)18(20(27)24(2)21(23)28)15(26)11-25(14-5-3-4-6-14)10-13-7-8-16-17(9-13)30-12-29-16/h7-9,14H,3-6,10-12,22H2,1-2H3
InChIKeyMNHHKDSKNPANPH-UHFFFAOYSA-N
MW414.46 g/mol
LogP1.02
Rot. Bonds6

About 6-amino-5-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]acetyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]acetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 34940856) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 6-amino-5-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]acetyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID34940856
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name6-amino-5-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(=O)CN(Cc2ccc3c(c2)OCO3)C2CCCC2)c(=O)n(C)c1=O
InChIInChI=1S/C21H26N4O5/c1-23-19(22)18(20(27)24(2)21(23)28)15(26)11-25(14-5-3-4-6-14)10-13-7-8-16-17(9-13)30-12-29-16/h7-9,14H,3-6,10-12,22H2,1-2H3
InChIKeyMNHHKDSKNPANPH-UHFFFAOYSA-N
XLogP1.02
TPSA108.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-amino-5-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]acetyl]-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Related Compounds

ethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate
CID 62027413
6-amino-1,3-dimethyl-5-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetyl]pyrimidine-2,4-dione
CID 27243240
2-[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]acetic acid
CID 65058170
N-(2-amino-2-oxoethyl)-2-(1,3-benzodioxol-5-yl)-N-cyclopentylacetamide
CID 56798331
4-[[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]methyl]-6,7-dimethylchromen-2-one
CID 34941219
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropylcyclobutanecarboxamide
CID 42723770
2-[[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]acetyl]amino]-N-(3-chloro-2-methylphenyl)acetamide
CID 24561334
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 26989566
4-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylbenzamide
CID 119317902
N-[4-[[(4-aminocyclohexyl)-(1,3-benzodioxol-5-ylmethyl)amino]methyl]phenyl]acetamide
CID 23825297
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperidine-2-carboxamide
CID 103808191
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-cyclohexyl-N-phenylacetamide
CID 8748303

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]acetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 34940856) is 6-amino-5-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]acetyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]acetyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(N)c(C(=O)CN(Cc2ccc3c(c2)OCO3)C2CCCC2)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is MNHHKDSKNPANPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-23-19(22)18(20(27)24(2)21(23)28)15(26)11-25(14-5-3-4-6-14)10-13-7-8-16-17(9-13)30-12-29-16/h7-9,14H,3-6,10-12,22H2,1-2H3.
What are the key properties of 6-amino-5-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]acetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 414.46 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]acetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 34940856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).