4-amino-6-(2-chloro-6-fluorophenyl)-3-phenyl-7H-pyrimido[5,4-d]pyrimidine-2,8-dione

C18H11ClFN5O2 — CID 135516262

IUPAC4-amino-6-(2-chloro-6-fluorophenyl)-3-phenyl-7H-pyrimido[5,4-d]pyrimidine-2,8-dione
SMILESNc1c2nc(-c3c(F)cccc3Cl)[nH]c(=O)c2nc(=O)n1-c1ccccc1
InChIInChI=1S/C18H11ClFN5O2/c19-10-7-4-8-11(20)12(10)16-22-13-14(17(26)24-16)23-18(27)25(15(13)21)9-5-2-1-3-6-9/h1-8H,21H2,(H,22,24,26)
InChIKeyMKUXDGVNTGMUKP-UHFFFAOYSA-N
MW383.77 g/mol
LogP2.51
Rot. Bonds2

About 4-amino-6-(2-chloro-6-fluorophenyl)-3-phenyl-7H-pyrimido[5,4-d]pyrimidine-2,8-dione

4-amino-6-(2-chloro-6-fluorophenyl)-3-phenyl-7H-pyrimido[5,4-d]pyrimidine-2,8-dione (PubChem CID 135516262) has the molecular formula C18H11ClFN5O2 and a molecular weight of 383.77 g/mol. Its IUPAC name is 4-amino-6-(2-chloro-6-fluorophenyl)-3-phenyl-7H-pyrimido[5,4-d]pyrimidine-2,8-dione.

Molecular Properties

Compound Name4-amino-6-(2-chloro-6-fluorophenyl)-3-phenyl-7H-pyrimido[5,4-d]pyrimidine-2,8-dione
PubChem CID135516262
Molecular FormulaC18H11ClFN5O2
Molecular Weight383.77 g/mol
Exact Mass383.06
IUPAC Name4-amino-6-(2-chloro-6-fluorophenyl)-3-phenyl-7H-pyrimido[5,4-d]pyrimidine-2,8-dione
SMILESNc1c2nc(-c3c(F)cccc3Cl)[nH]c(=O)c2nc(=O)n1-c1ccccc1
InChIInChI=1S/C18H11ClFN5O2/c19-10-7-4-8-11(20)12(10)16-22-13-14(17(26)24-16)23-18(27)25(15(13)21)9-5-2-1-3-6-9/h1-8H,21H2,(H,22,24,26)
InChIKeyMKUXDGVNTGMUKP-UHFFFAOYSA-N
XLogP2.51
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.77
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(2-chloro-6-fluorophenyl)-3-phenyl-7H-pyrimido[5,4-d]pyrimidine-2,8-dione?
The IUPAC name of 4-amino-6-(2-chloro-6-fluorophenyl)-3-phenyl-7H-pyrimido[5,4-d]pyrimidine-2,8-dione (CID 135516262) is 4-amino-6-(2-chloro-6-fluorophenyl)-3-phenyl-7H-pyrimido[5,4-d]pyrimidine-2,8-dione.
What is the SMILES notation for 4-amino-6-(2-chloro-6-fluorophenyl)-3-phenyl-7H-pyrimido[5,4-d]pyrimidine-2,8-dione?
The canonical SMILES for 4-amino-6-(2-chloro-6-fluorophenyl)-3-phenyl-7H-pyrimido[5,4-d]pyrimidine-2,8-dione is Nc1c2nc(-c3c(F)cccc3Cl)[nH]c(=O)c2nc(=O)n1-c1ccccc1.
What is the InChIKey of 4-amino-6-(2-chloro-6-fluorophenyl)-3-phenyl-7H-pyrimido[5,4-d]pyrimidine-2,8-dione?
The InChIKey is MKUXDGVNTGMUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN5O2/c19-10-7-4-8-11(20)12(10)16-22-13-14(17(26)24-16)23-18(27)25(15(13)21)9-5-2-1-3-6-9/h1-8H,21H2,(H,22,24,26).
What are the key properties of 4-amino-6-(2-chloro-6-fluorophenyl)-3-phenyl-7H-pyrimido[5,4-d]pyrimidine-2,8-dione?
4-amino-6-(2-chloro-6-fluorophenyl)-3-phenyl-7H-pyrimido[5,4-d]pyrimidine-2,8-dione has a molecular weight of 383.77 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(2-chloro-6-fluorophenyl)-3-phenyl-7H-pyrimido[5,4-d]pyrimidine-2,8-dione is sourced from PubChem (CID 135516262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).