3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide

C20H27N5O5 — CID 26196408

IUPAC3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
SMILESCCCCn1c(N)c(N(C)C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c(=O)[nH]c1=O
InChIInChI=1S/C20H27N5O5/c1-3-4-10-24-16(21)15(17(27)22-20(24)30)23(2)14(26)9-11-25-18(28)12-7-5-6-8-13(12)19(25)29/h5-6,12-13H,3-4,7-11,21H2,1-2H3,(H,22,27,30)/t12-,13+
InChIKeyUDAZWHBLRQCQMH-BETUJISGSA-N
MW417.47 g/mol
LogP0.22
Rot. Bonds7

About 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide (PubChem CID 26196408) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
PubChem CID26196408
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
SMILESCCCCn1c(N)c(N(C)C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c(=O)[nH]c1=O
InChIInChI=1S/C20H27N5O5/c1-3-4-10-24-16(21)15(17(27)22-20(24)30)23(2)14(26)9-11-25-18(28)12-7-5-6-8-13(12)19(25)29/h5-6,12-13H,3-4,7-11,21H2,1-2H3,(H,22,27,30)/t12-,13+
InChIKeyUDAZWHBLRQCQMH-BETUJISGSA-N
XLogP0.22
TPSA138.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide
CID 26186152
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butylacetamide
CID 2536558
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dimethylphenyl)sulfanyl-N-methylacetamide
CID 55451135
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2-fluorophenyl)-N-methylacetamide
CID 8918069
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-3-(phenylcarbamoylamino)propanamide
CID 55339130
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butylpentanamide
CID 31491993
(3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8918138
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-pentylpropanamide
CID 30971314
N-[4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-4-oxobutyl]-4-methoxybenzamide
CID 55623438
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 55380567
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide
CID 24816791
6-amino-1-butyl-5-[3-hydroxypropyl(methyl)amino]pyrimidine-2,4-dione
CID 47150405

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide?
The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide (CID 26196408) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide.
What is the SMILES notation for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide?
The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide is CCCCn1c(N)c(N(C)C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c(=O)[nH]c1=O.
What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide?
The InChIKey is UDAZWHBLRQCQMH-BETUJISGSA-N. The full InChI is InChI=1S/C20H27N5O5/c1-3-4-10-24-16(21)15(17(27)22-20(24)30)23(2)14(26)9-11-25-18(28)12-7-5-6-8-13(12)19(25)29/h5-6,12-13H,3-4,7-11,21H2,1-2H3,(H,22,27,30)/t12-,13+.
What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide?
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide has a molecular weight of 417.47 g/mol, XLogP of 0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide is sourced from PubChem (CID 26196408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).