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

C21H29N5O5 — CID 2536558

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butylacetamide
SMILESCCCCN(C(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N5O5/c1-3-5-11-24(16-17(22)25(10-4-2)21(31)23-18(16)28)15(27)12-26-19(29)13-8-6-7-9-14(13)20(26)30/h6-7,13-14H,3-5,8-12,22H2,1-2H3,(H,23,28,31)/t13-,14-/m0/s1
InChIKeyWDRTZQYOQPZFIO-KBPBESRZSA-N
MW431.49 g/mol
LogP0.61
Rot. Bonds8

About 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

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 (PubChem CID 2536558) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butylacetamide
PubChem CID2536558
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butylacetamide
SMILESCCCCN(C(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N5O5/c1-3-5-11-24(16-17(22)25(10-4-2)21(31)23-18(16)28)15(27)12-26-19(29)13-8-6-7-9-14(13)20(26)30/h6-7,13-14H,3-5,8-12,22H2,1-2H3,(H,23,28,31)/t13-,14-/m0/s1
InChIKeyWDRTZQYOQPZFIO-KBPBESRZSA-N
XLogP0.61
TPSA138.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 50.61
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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
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
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4-chlorobutanamide
CID 2113269
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 46820487
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butylpentanamide
CID 31491993
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-methylpropanoate
CID 7782512
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetamide
CID 56542725
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide
CID 86953435
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7606740
1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-butyl-3-ethylurea
CID 9438137
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-methylbut-2-enamide
CID 30659872

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN(C(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is WDRTZQYOQPZFIO-KBPBESRZSA-N. The full InChI is InChI=1S/C21H29N5O5/c1-3-5-11-24(16-17(22)25(10-4-2)21(31)23-18(16)28)15(27)12-26-19(29)13-8-6-7-9-14(13)20(26)30/h6-7,13-14H,3-5,8-12,22H2,1-2H3,(H,23,28,31)/t13-,14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 431.49 g/mol, XLogP of 0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2536558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).