1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(pyrrolidin-3-ylamino)purine-2,6-dione

C18H20Cl2N6O2 — CID 129269232

IUPAC1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(pyrrolidin-3-ylamino)purine-2,6-dione
SMILESCn1c(NC2CCNC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C18H20Cl2N6O2/c1-24-14-15(23-17(24)22-11-5-6-21-8-11)25(2)18(28)26(16(14)27)9-10-3-4-12(19)13(20)7-10/h3-4,7,11,21H,5-6,8-9H2,1-2H3,(H,22,23)
InChIKeyMKECCOPCADBGPW-UHFFFAOYSA-N
MW423.30 g/mol
LogP1.56
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(pyrrolidin-3-ylamino)purine-2,6-dione

1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(pyrrolidin-3-ylamino)purine-2,6-dione (PubChem CID 129269232) has the molecular formula C18H20Cl2N6O2 and a molecular weight of 423.30 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(pyrrolidin-3-ylamino)purine-2,6-dione.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(pyrrolidin-3-ylamino)purine-2,6-dione
PubChem CID129269232
Molecular FormulaC18H20Cl2N6O2
Molecular Weight423.30 g/mol
Exact Mass422.10
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(pyrrolidin-3-ylamino)purine-2,6-dione
SMILESCn1c(NC2CCNC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C18H20Cl2N6O2/c1-24-14-15(23-17(24)22-11-5-6-21-8-11)25(2)18(28)26(16(14)27)9-10-3-4-12(19)13(20)7-10/h3-4,7,11,21H,5-6,8-9H2,1-2H3,(H,22,23)
InChIKeyMKECCOPCADBGPW-UHFFFAOYSA-N
XLogP1.56
TPSA85.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129250482
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(oxetan-3-ylamino)purine-2,6-dione
CID 129249569
1-[(3,4-dichlorophenyl)methyl]-8-[(3-hydroxy-3-methylcyclopentyl)amino]-3,7-dimethylpurine-2,6-dione
CID 129249426
1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129268805
1-[(3,4-dichlorophenyl)methyl]-8-[[3-(1-hydroxyethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129249844
(1S)-2-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid
CID 145335932
1-[(3,4-dichlorophenyl)methyl]-8-[[(3S)-3-[hydroxy(methoxy)methyl]cyclohexyl]amino]-3,7-dimethylpurine-2,6-dione
CID 145335851
8-[(4-chlorophenyl)methylamino]-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3779306
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(1H-pyrazol-4-ylamino)purine-2,6-dione
CID 129269242
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3692949
3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile
CID 129249568
cis-(1R,3S)-3-[[1-(1-benzothiophen-5-ylmethyl)-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid
CID 129269237

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(pyrrolidin-3-ylamino)purine-2,6-dione?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(pyrrolidin-3-ylamino)purine-2,6-dione (CID 129269232) is 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(pyrrolidin-3-ylamino)purine-2,6-dione.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(pyrrolidin-3-ylamino)purine-2,6-dione?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(pyrrolidin-3-ylamino)purine-2,6-dione is Cn1c(NC2CCNC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(pyrrolidin-3-ylamino)purine-2,6-dione?
The InChIKey is MKECCOPCADBGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N6O2/c1-24-14-15(23-17(24)22-11-5-6-21-8-11)25(2)18(28)26(16(14)27)9-10-3-4-12(19)13(20)7-10/h3-4,7,11,21H,5-6,8-9H2,1-2H3,(H,22,23).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(pyrrolidin-3-ylamino)purine-2,6-dione?
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(pyrrolidin-3-ylamino)purine-2,6-dione has a molecular weight of 423.30 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(pyrrolidin-3-ylamino)purine-2,6-dione is sourced from PubChem (CID 129269232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).