3,8-bis[(2R)-1-pyrazol-1-ylpropan-2-yl]pyrimido[4,5-g]quinazoline-4,9-dione

C22H22N8O2 — CID 57403711

IUPAC3,8-bis[(2R)-1-pyrazol-1-ylpropan-2-yl]pyrimido[4,5-g]quinazoline-4,9-dione
SMILESC[C@H](Cn1cccn1)n1cnc2cc3c(=O)n([C@H](C)Cn4cccn4)cnc3cc2c1=O
InChIInChI=1S/C22H22N8O2/c1-15(11-27-7-3-5-25-27)29-13-23-19-10-18-20(9-17(19)21(29)31)24-14-30(22(18)32)16(2)12-28-8-4-6-26-28/h3-10,13-16H,11-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyVWMOCFHWXVFHCG-HZPDHXFCSA-N
MW430.47 g/mol
LogP2.02
Rot. Bonds6

About 3,8-bis[(2R)-1-pyrazol-1-ylpropan-2-yl]pyrimido[4,5-g]quinazoline-4,9-dione

3,8-bis[(2R)-1-pyrazol-1-ylpropan-2-yl]pyrimido[4,5-g]quinazoline-4,9-dione (PubChem CID 57403711) has the molecular formula C22H22N8O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 3,8-bis[(2R)-1-pyrazol-1-ylpropan-2-yl]pyrimido[4,5-g]quinazoline-4,9-dione.

Molecular Properties

Compound Name3,8-bis[(2R)-1-pyrazol-1-ylpropan-2-yl]pyrimido[4,5-g]quinazoline-4,9-dione
PubChem CID57403711
Molecular FormulaC22H22N8O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name3,8-bis[(2R)-1-pyrazol-1-ylpropan-2-yl]pyrimido[4,5-g]quinazoline-4,9-dione
SMILESC[C@H](Cn1cccn1)n1cnc2cc3c(=O)n([C@H](C)Cn4cccn4)cnc3cc2c1=O
InChIInChI=1S/C22H22N8O2/c1-15(11-27-7-3-5-25-27)29-13-23-19-10-18-20(9-17(19)21(29)31)24-14-30(22(18)32)16(2)12-28-8-4-6-26-28/h3-10,13-16H,11-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyVWMOCFHWXVFHCG-HZPDHXFCSA-N
XLogP2.02
TPSA105.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,8-bis[(2R)-1-pyrazol-1-ylpropan-2-yl]pyrimido[4,5-g]quinazoline-4,9-dione?
The IUPAC name of 3,8-bis[(2R)-1-pyrazol-1-ylpropan-2-yl]pyrimido[4,5-g]quinazoline-4,9-dione (CID 57403711) is 3,8-bis[(2R)-1-pyrazol-1-ylpropan-2-yl]pyrimido[4,5-g]quinazoline-4,9-dione.
What is the SMILES notation for 3,8-bis[(2R)-1-pyrazol-1-ylpropan-2-yl]pyrimido[4,5-g]quinazoline-4,9-dione?
The canonical SMILES for 3,8-bis[(2R)-1-pyrazol-1-ylpropan-2-yl]pyrimido[4,5-g]quinazoline-4,9-dione is C[C@H](Cn1cccn1)n1cnc2cc3c(=O)n([C@H](C)Cn4cccn4)cnc3cc2c1=O.
What is the InChIKey of 3,8-bis[(2R)-1-pyrazol-1-ylpropan-2-yl]pyrimido[4,5-g]quinazoline-4,9-dione?
The InChIKey is VWMOCFHWXVFHCG-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H22N8O2/c1-15(11-27-7-3-5-25-27)29-13-23-19-10-18-20(9-17(19)21(29)31)24-14-30(22(18)32)16(2)12-28-8-4-6-26-28/h3-10,13-16H,11-12H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 3,8-bis[(2R)-1-pyrazol-1-ylpropan-2-yl]pyrimido[4,5-g]quinazoline-4,9-dione?
3,8-bis[(2R)-1-pyrazol-1-ylpropan-2-yl]pyrimido[4,5-g]quinazoline-4,9-dione has a molecular weight of 430.47 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis[(2R)-1-pyrazol-1-ylpropan-2-yl]pyrimido[4,5-g]quinazoline-4,9-dione is sourced from PubChem (CID 57403711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).