2-(2-amino-4-chlorophenyl)-4,6-dipropyltriazolo[4,5-d]pyrimidine-5,7-dione

C16H19ClN6O2 — CID 10361312

IUPAC2-(2-amino-4-chlorophenyl)-4,6-dipropyltriazolo[4,5-d]pyrimidine-5,7-dione
SMILESCCCn1c(=O)c2nn(-c3ccc(Cl)cc3N)nc2n(CCC)c1=O
InChIInChI=1S/C16H19ClN6O2/c1-3-7-21-14-13(15(24)22(8-4-2)16(21)25)19-23(20-14)12-6-5-10(17)9-11(12)18/h5-6,9H,3-4,7-8,18H2,1-2H3
InChIKeyFDHCORIMUPQHSM-UHFFFAOYSA-N
MW362.82 g/mol
LogP1.80
Rot. Bonds5

About 2-(2-amino-4-chlorophenyl)-4,6-dipropyltriazolo[4,5-d]pyrimidine-5,7-dione

2-(2-amino-4-chlorophenyl)-4,6-dipropyltriazolo[4,5-d]pyrimidine-5,7-dione (PubChem CID 10361312) has the molecular formula C16H19ClN6O2 and a molecular weight of 362.82 g/mol. Its IUPAC name is 2-(2-amino-4-chlorophenyl)-4,6-dipropyltriazolo[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name2-(2-amino-4-chlorophenyl)-4,6-dipropyltriazolo[4,5-d]pyrimidine-5,7-dione
PubChem CID10361312
Molecular FormulaC16H19ClN6O2
Molecular Weight362.82 g/mol
Exact Mass362.13
IUPAC Name2-(2-amino-4-chlorophenyl)-4,6-dipropyltriazolo[4,5-d]pyrimidine-5,7-dione
SMILESCCCn1c(=O)c2nn(-c3ccc(Cl)cc3N)nc2n(CCC)c1=O
InChIInChI=1S/C16H19ClN6O2/c1-3-7-21-14-13(15(24)22(8-4-2)16(21)25)19-23(20-14)12-6-5-10(17)9-11(12)18/h5-6,9H,3-4,7-8,18H2,1-2H3
InChIKeyFDHCORIMUPQHSM-UHFFFAOYSA-N
XLogP1.80
TPSA100.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-chlorophenyl)-4,6-dipropyltriazolo[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 2-(2-amino-4-chlorophenyl)-4,6-dipropyltriazolo[4,5-d]pyrimidine-5,7-dione (CID 10361312) is 2-(2-amino-4-chlorophenyl)-4,6-dipropyltriazolo[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 2-(2-amino-4-chlorophenyl)-4,6-dipropyltriazolo[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 2-(2-amino-4-chlorophenyl)-4,6-dipropyltriazolo[4,5-d]pyrimidine-5,7-dione is CCCn1c(=O)c2nn(-c3ccc(Cl)cc3N)nc2n(CCC)c1=O.
What is the InChIKey of 2-(2-amino-4-chlorophenyl)-4,6-dipropyltriazolo[4,5-d]pyrimidine-5,7-dione?
The InChIKey is FDHCORIMUPQHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6O2/c1-3-7-21-14-13(15(24)22(8-4-2)16(21)25)19-23(20-14)12-6-5-10(17)9-11(12)18/h5-6,9H,3-4,7-8,18H2,1-2H3.
What are the key properties of 2-(2-amino-4-chlorophenyl)-4,6-dipropyltriazolo[4,5-d]pyrimidine-5,7-dione?
2-(2-amino-4-chlorophenyl)-4,6-dipropyltriazolo[4,5-d]pyrimidine-5,7-dione has a molecular weight of 362.82 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-chlorophenyl)-4,6-dipropyltriazolo[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 10361312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).