7-[(4-chlorophenyl)methyl]-8-[(E)-2-cyclopropylethenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

C21H23ClN4O3 — CID 167433679

IUPAC7-[(4-chlorophenyl)methyl]-8-[(E)-2-cyclopropylethenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(/C=C/C1CC1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN4O3/c1-24-19-18(20(28)25(21(24)29)11-2-12-27)26(13-15-5-8-16(22)9-6-15)17(23-19)10-7-14-3-4-14/h5-10,14,27H,2-4,11-13H2,1H3/b10-7+
InChIKeyMBSJTTGXCBZMKH-JXMROGBWSA-N
MW414.89 g/mol
LogP2.40
Rot. Bonds7

About 7-[(4-chlorophenyl)methyl]-8-[(E)-2-cyclopropylethenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[(E)-2-cyclopropylethenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (PubChem CID 167433679) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[(E)-2-cyclopropylethenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-[(E)-2-cyclopropylethenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
PubChem CID167433679
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name7-[(4-chlorophenyl)methyl]-8-[(E)-2-cyclopropylethenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(/C=C/C1CC1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN4O3/c1-24-19-18(20(28)25(21(24)29)11-2-12-27)26(13-15-5-8-16(22)9-6-15)17(23-19)10-7-14-3-4-14/h5-10,14,27H,2-4,11-13H2,1H3/b10-7+
InChIKeyMBSJTTGXCBZMKH-JXMROGBWSA-N
XLogP2.40
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione
CID 90402460
8-[(R)-butylsulfinyl]-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 129112871
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(propan-2-ylamino)ethyl]purine-2,6-dione
CID 129112432
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-pentoxypurine-2,6-dione
CID 90403103
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-(2-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
CID 129113073
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione
CID 90402542
2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxybenzonitrile
CID 90402935
8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 158307494
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(2E,4Z)-3-propan-2-ylhexa-2,4-dien-2-yl]oxypurine-2,6-dione
CID 130445547
8-(1-hydroxyethyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135269276
9-(4-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7151435
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[4-methyl-3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 144762597

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[(E)-2-cyclopropylethenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[(E)-2-cyclopropylethenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (CID 167433679) is 7-[(4-chlorophenyl)methyl]-8-[(E)-2-cyclopropylethenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[(E)-2-cyclopropylethenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[(E)-2-cyclopropylethenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(/C=C/C1CC1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[(E)-2-cyclopropylethenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is MBSJTTGXCBZMKH-JXMROGBWSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-24-19-18(20(28)25(21(24)29)11-2-12-27)26(13-15-5-8-16(22)9-6-15)17(23-19)10-7-14-3-4-14/h5-10,14,27H,2-4,11-13H2,1H3/b10-7+.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[(E)-2-cyclopropylethenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-[(E)-2-cyclopropylethenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 414.89 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-[(E)-2-cyclopropylethenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 167433679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).