2,7-bis(bromomethyl)-5,10-dihydroxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione

C12H8Br2N4O4 — CID 135404972

IUPAC2,7-bis(bromomethyl)-5,10-dihydroxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione
SMILESO=c1[nH]c(CBr)nc2c(O)c3c(=O)[nH]c(CBr)nc3c(O)c12
InChIInChI=1S/C12H8Br2N4O4/c13-1-3-15-7-5(11(21)17-3)10(20)8-6(9(7)19)12(22)18-4(2-14)16-8/h19-20H,1-2H2,(H,15,17,21)(H,16,18,22)
InChIKeyXUFDNBDPDWHSEB-UHFFFAOYSA-N
MW432.03 g/mol
LogP1.36
Rot. Bonds2

About 2,7-bis(bromomethyl)-5,10-dihydroxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione

2,7-bis(bromomethyl)-5,10-dihydroxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione (PubChem CID 135404972) has the molecular formula C12H8Br2N4O4 and a molecular weight of 432.03 g/mol. Its IUPAC name is 2,7-bis(bromomethyl)-5,10-dihydroxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione.

Molecular Properties

Compound Name2,7-bis(bromomethyl)-5,10-dihydroxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione
PubChem CID135404972
Molecular FormulaC12H8Br2N4O4
Molecular Weight432.03 g/mol
Exact Mass429.89
IUPAC Name2,7-bis(bromomethyl)-5,10-dihydroxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione
SMILESO=c1[nH]c(CBr)nc2c(O)c3c(=O)[nH]c(CBr)nc3c(O)c12
InChIInChI=1S/C12H8Br2N4O4/c13-1-3-15-7-5(11(21)17-3)10(20)8-6(9(7)19)12(22)18-4(2-14)16-8/h19-20H,1-2H2,(H,15,17,21)(H,16,18,22)
InChIKeyXUFDNBDPDWHSEB-UHFFFAOYSA-N
XLogP1.36
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.03
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

CID 10065450
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CID 10246433
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CID 10384564
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CID 10435576
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CID 19041928
CID 19041928
CID 14146992
CID 14146992
CID 135457992
CID 135457992
CID 135474321
CID 135474321
CID 135775444
CID 135775444
CID 136633637
CID 136633637
CID 137121598
CID 137121598
CID 137121599
CID 137121599

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(bromomethyl)-5,10-dihydroxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione?
The IUPAC name of 2,7-bis(bromomethyl)-5,10-dihydroxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione (CID 135404972) is 2,7-bis(bromomethyl)-5,10-dihydroxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione.
What is the SMILES notation for 2,7-bis(bromomethyl)-5,10-dihydroxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione?
The canonical SMILES for 2,7-bis(bromomethyl)-5,10-dihydroxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione is O=c1[nH]c(CBr)nc2c(O)c3c(=O)[nH]c(CBr)nc3c(O)c12.
What is the InChIKey of 2,7-bis(bromomethyl)-5,10-dihydroxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione?
The InChIKey is XUFDNBDPDWHSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2N4O4/c13-1-3-15-7-5(11(21)17-3)10(20)8-6(9(7)19)12(22)18-4(2-14)16-8/h19-20H,1-2H2,(H,15,17,21)(H,16,18,22).
What are the key properties of 2,7-bis(bromomethyl)-5,10-dihydroxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione?
2,7-bis(bromomethyl)-5,10-dihydroxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione has a molecular weight of 432.03 g/mol, XLogP of 1.36, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(bromomethyl)-5,10-dihydroxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione is sourced from PubChem (CID 135404972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).