N-tert-butyl-2-[4-(2-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide

C21H25ClN4O3 — CID 46075411

IUPACN-tert-butyl-2-[4-(2-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
SMILESC=CCN1C(=O)NC(c2ccccc2Cl)C2=C1CN(CC(=O)NC(C)(C)C)C2=O
InChIInChI=1S/C21H25ClN4O3/c1-5-10-26-15-11-25(12-16(27)24-21(2,3)4)19(28)17(15)18(23-20(26)29)13-8-6-7-9-14(13)22/h5-9,18H,1,10-12H2,2-4H3,(H,23,29)(H,24,27)
InChIKeyWWTOSTVCHQGLAE-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.60
Rot. Bonds5

About N-tert-butyl-2-[4-(2-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide

N-tert-butyl-2-[4-(2-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide (PubChem CID 46075411) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(2-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(2-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
PubChem CID46075411
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC NameN-tert-butyl-2-[4-(2-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
SMILESC=CCN1C(=O)NC(c2ccccc2Cl)C2=C1CN(CC(=O)NC(C)(C)C)C2=O
InChIInChI=1S/C21H25ClN4O3/c1-5-10-26-15-11-25(12-16(27)24-21(2,3)4)19(28)17(15)18(23-20(26)29)13-8-6-7-9-14(13)22/h5-9,18H,1,10-12H2,2-4H3,(H,23,29)(H,24,27)
InChIKeyWWTOSTVCHQGLAE-UHFFFAOYSA-N
XLogP2.60
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(2-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-(2-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide (CID 46075411) is N-tert-butyl-2-[4-(2-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-(2-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-(2-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide is C=CCN1C(=O)NC(c2ccccc2Cl)C2=C1CN(CC(=O)NC(C)(C)C)C2=O.
What is the InChIKey of N-tert-butyl-2-[4-(2-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide?
The InChIKey is WWTOSTVCHQGLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-5-10-26-15-11-25(12-16(27)24-21(2,3)4)19(28)17(15)18(23-20(26)29)13-8-6-7-9-14(13)22/h5-9,18H,1,10-12H2,2-4H3,(H,23,29)(H,24,27).
What are the key properties of N-tert-butyl-2-[4-(2-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide?
N-tert-butyl-2-[4-(2-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide has a molecular weight of 416.91 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(2-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 46075411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).