1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-4,5-dihydropurine-2,6-dione

C18H21Cl2N5O3 — CID 129249350

IUPAC1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1N=C(N[C@@H]1CCOC1)N2C
InChIInChI=1S/C18H21Cl2N5O3/c1-23-14-15(22-17(23)21-11-5-6-28-9-11)24(2)18(27)25(16(14)26)8-10-3-4-12(19)13(20)7-10/h3-4,7,11,14-15H,5-6,8-9H2,1-2H3,(H,21,22)/t11-,14?,15?/m1/s1
InChIKeyMSSWZCDQCZEIOY-VCANKDNSSA-N
MW426.30 g/mol
LogP1.76
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-4,5-dihydropurine-2,6-dione

1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-4,5-dihydropurine-2,6-dione (PubChem CID 129249350) has the molecular formula C18H21Cl2N5O3 and a molecular weight of 426.30 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-4,5-dihydropurine-2,6-dione
PubChem CID129249350
Molecular FormulaC18H21Cl2N5O3
Molecular Weight426.30 g/mol
Exact Mass425.10
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1N=C(N[C@@H]1CCOC1)N2C
InChIInChI=1S/C18H21Cl2N5O3/c1-23-14-15(22-17(23)21-11-5-6-28-9-11)24(2)18(27)25(16(14)26)8-10-3-4-12(19)13(20)7-10/h3-4,7,11,14-15H,5-6,8-9H2,1-2H3,(H,21,22)/t11-,14?,15?/m1/s1
InChIKeyMSSWZCDQCZEIOY-VCANKDNSSA-N
XLogP1.76
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-4,5-dihydropurine-2,6-dione (CID 129249350) is 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-4,5-dihydropurine-2,6-dione is CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1N=C(N[C@@H]1CCOC1)N2C.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-4,5-dihydropurine-2,6-dione?
The InChIKey is MSSWZCDQCZEIOY-VCANKDNSSA-N. The full InChI is InChI=1S/C18H21Cl2N5O3/c1-23-14-15(22-17(23)21-11-5-6-28-9-11)24(2)18(27)25(16(14)26)8-10-3-4-12(19)13(20)7-10/h3-4,7,11,14-15H,5-6,8-9H2,1-2H3,(H,21,22)/t11-,14?,15?/m1/s1.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-4,5-dihydropurine-2,6-dione?
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-4,5-dihydropurine-2,6-dione has a molecular weight of 426.30 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 129249350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).