1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(piperidin-3-ylamino)-4,5-dihydropurine-2,6-dione

C19H24Cl2N6O2 — CID 129268792

IUPAC1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(piperidin-3-ylamino)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1N=C(NC1CCCNC1)N2C
InChIInChI=1S/C19H24Cl2N6O2/c1-25-15-16(24-18(25)23-12-4-3-7-22-9-12)26(2)19(29)27(17(15)28)10-11-5-6-13(20)14(21)8-11/h5-6,8,12,15-16,22H,3-4,7,9-10H2,1-2H3,(H,23,24)
InChIKeyMILLKADLWOTNIK-UHFFFAOYSA-N
MW439.35 g/mol
LogP1.73
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(piperidin-3-ylamino)-4,5-dihydropurine-2,6-dione

1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(piperidin-3-ylamino)-4,5-dihydropurine-2,6-dione (PubChem CID 129268792) has the molecular formula C19H24Cl2N6O2 and a molecular weight of 439.35 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(piperidin-3-ylamino)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(piperidin-3-ylamino)-4,5-dihydropurine-2,6-dione
PubChem CID129268792
Molecular FormulaC19H24Cl2N6O2
Molecular Weight439.35 g/mol
Exact Mass438.13
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(piperidin-3-ylamino)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1N=C(NC1CCCNC1)N2C
InChIInChI=1S/C19H24Cl2N6O2/c1-25-15-16(24-18(25)23-12-4-3-7-22-9-12)26(2)19(29)27(17(15)28)10-11-5-6-13(20)14(21)8-11/h5-6,8,12,15-16,22H,3-4,7,9-10H2,1-2H3,(H,23,24)
InChIKeyMILLKADLWOTNIK-UHFFFAOYSA-N
XLogP1.73
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
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-(piperidin-3-ylamino)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(piperidin-3-ylamino)-4,5-dihydropurine-2,6-dione (CID 129268792) is 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(piperidin-3-ylamino)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(piperidin-3-ylamino)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(piperidin-3-ylamino)-4,5-dihydropurine-2,6-dione is CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1N=C(NC1CCCNC1)N2C.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(piperidin-3-ylamino)-4,5-dihydropurine-2,6-dione?
The InChIKey is MILLKADLWOTNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N6O2/c1-25-15-16(24-18(25)23-12-4-3-7-22-9-12)26(2)19(29)27(17(15)28)10-11-5-6-13(20)14(21)8-11/h5-6,8,12,15-16,22H,3-4,7,9-10H2,1-2H3,(H,23,24).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(piperidin-3-ylamino)-4,5-dihydropurine-2,6-dione?
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(piperidin-3-ylamino)-4,5-dihydropurine-2,6-dione has a molecular weight of 439.35 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 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-(piperidin-3-ylamino)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 129268792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).