2-[(4R)-4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide

C27H30Cl2N4O3 — CID 93004597

IUPAC2-[(4R)-4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
SMILESCN1C(=O)N[C@H](c2ccc(C(C)(C)C)cc2)C2=C1CN(CC(=O)NCCc1ccc(Cl)cc1Cl)C2=O
InChIInChI=1S/C27H30Cl2N4O3/c1-27(2,3)18-8-5-17(6-9-18)24-23-21(32(4)26(36)31-24)14-33(25(23)35)15-22(34)30-12-11-16-7-10-19(28)13-20(16)29/h5-10,13,24H,11-12,14-15H2,1-4H3,(H,30,34)(H,31,36)/t24-/m1/s1
InChIKeyXUGSGYADPCTFLM-XMMPIXPASA-N
MW529.47 g/mol
LogP4.44
Rot. Bonds6

About 2-[(4R)-4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide

2-[(4R)-4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide (PubChem CID 93004597) has the molecular formula C27H30Cl2N4O3 and a molecular weight of 529.47 g/mol. Its IUPAC name is 2-[(4R)-4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4R)-4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
PubChem CID93004597
Molecular FormulaC27H30Cl2N4O3
Molecular Weight529.47 g/mol
Exact Mass528.17
IUPAC Name2-[(4R)-4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
SMILESCN1C(=O)N[C@H](c2ccc(C(C)(C)C)cc2)C2=C1CN(CC(=O)NCCc1ccc(Cl)cc1Cl)C2=O
InChIInChI=1S/C27H30Cl2N4O3/c1-27(2,3)18-8-5-17(6-9-18)24-23-21(32(4)26(36)31-24)14-33(25(23)35)15-22(34)30-12-11-16-7-10-19(28)13-20(16)29/h5-10,13,24H,11-12,14-15H2,1-4H3,(H,30,34)(H,31,36)/t24-/m1/s1
InChIKeyXUGSGYADPCTFLM-XMMPIXPASA-N
XLogP4.44
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(4R)-4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide with MolForge

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Related Compounds

2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 98184426
2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 46168302
2-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 93134564
N-benzyl-2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 42685523
2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 93004973
2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 46075780
2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 93135177
N-[2-(2,4-dichlorophenyl)ethyl]-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 8005826
(4S)-4-(4-tert-butylphenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93115996
N-(4-methoxyphenyl)-2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 46704626
2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 93134531
(4R)-4-(2,4-dichlorophenyl)-1-methyl-6-(2-methylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7328741

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
The IUPAC name of 2-[(4R)-4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide (CID 93004597) is 2-[(4R)-4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(4R)-4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[(4R)-4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide is CN1C(=O)N[C@H](c2ccc(C(C)(C)C)cc2)C2=C1CN(CC(=O)NCCc1ccc(Cl)cc1Cl)C2=O.
What is the InChIKey of 2-[(4R)-4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
The InChIKey is XUGSGYADPCTFLM-XMMPIXPASA-N. The full InChI is InChI=1S/C27H30Cl2N4O3/c1-27(2,3)18-8-5-17(6-9-18)24-23-21(32(4)26(36)31-24)14-33(25(23)35)15-22(34)30-12-11-16-7-10-19(28)13-20(16)29/h5-10,13,24H,11-12,14-15H2,1-4H3,(H,30,34)(H,31,36)/t24-/m1/s1.
What are the key properties of 2-[(4R)-4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
2-[(4R)-4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide has a molecular weight of 529.47 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide is sourced from PubChem (CID 93004597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).