3-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)propanamide

C22H27ClN4O4 — CID 51068302

IUPAC3-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCCN1C(=O)NC(c2ccc(Cl)cc2)C2=C1CN(CCC(=O)NCC1CCCO1)C2=O
InChIInChI=1S/C22H27ClN4O4/c1-2-27-17-13-26(10-9-18(28)24-12-16-4-3-11-31-16)21(29)19(17)20(25-22(27)30)14-5-7-15(23)8-6-14/h5-8,16,20H,2-4,9-13H2,1H3,(H,24,28)(H,25,30)
InChIKeyUTBBHOVGAZISIQ-UHFFFAOYSA-N
MW446.94 g/mol
LogP2.21
Rot. Bonds7

About 3-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)propanamide

3-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 51068302) has the molecular formula C22H27ClN4O4 and a molecular weight of 446.94 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID51068302
Molecular FormulaC22H27ClN4O4
Molecular Weight446.94 g/mol
Exact Mass446.17
IUPAC Name3-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCCN1C(=O)NC(c2ccc(Cl)cc2)C2=C1CN(CCC(=O)NCC1CCCO1)C2=O
InChIInChI=1S/C22H27ClN4O4/c1-2-27-17-13-26(10-9-18(28)24-12-16-4-3-11-31-16)21(29)19(17)20(25-22(27)30)14-5-7-15(23)8-6-14/h5-8,16,20H,2-4,9-13H2,1H3,(H,24,28)(H,25,30)
InChIKeyUTBBHOVGAZISIQ-UHFFFAOYSA-N
XLogP2.21
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)propanamide with MolForge

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Related Compounds

3-[(4S)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 93134411
2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 93135021
3-[1-ethyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)propanamide
CID 42818724
3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-phenylphenyl)methyl]propanamide
CID 46075830
3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide
CID 42873883
(2S)-2-[(4R)-1-ethyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylpropanamide
CID 93134605
2-[(4R)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 98152840
2-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide
CID 71958253
3-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113127358
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 8713475
3-(4-chlorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)pentanamide
CID 110297555
N-[2-(dimethylamino)ethyl]-3-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide
CID 93134949

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)propanamide (CID 51068302) is 3-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)propanamide is CCN1C(=O)NC(c2ccc(Cl)cc2)C2=C1CN(CCC(=O)NCC1CCCO1)C2=O.
What is the InChIKey of 3-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is UTBBHOVGAZISIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4/c1-2-27-17-13-26(10-9-18(28)24-12-16-4-3-11-31-16)21(29)19(17)20(25-22(27)30)14-5-7-15(23)8-6-14/h5-8,16,20H,2-4,9-13H2,1H3,(H,24,28)(H,25,30).
What are the key properties of 3-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)propanamide?
3-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 446.94 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 51068302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).