1-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione

C24H26N6O3 — CID 71555884

IUPAC1-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione
SMILESO=C(c1cccc(Cn2c3c(c(=O)[nH]c2=O)CCCC3)c1)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C24H26N6O3/c31-22-19-6-1-2-7-20(19)30(24(33)27-22)16-17-4-3-5-18(14-17)23(32)29-12-10-28(11-13-29)21-15-25-8-9-26-21/h3-5,8-9,14-15H,1-2,6-7,10-13,16H2,(H,27,31,33)
InChIKeyAXCIWVJKLDMCBY-UHFFFAOYSA-N
MW446.51 g/mol
LogP1.22
Rot. Bonds4

About 1-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione

1-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione (PubChem CID 71555884) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione.

Molecular Properties

Compound Name1-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione
PubChem CID71555884
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name1-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione
SMILESO=C(c1cccc(Cn2c3c(c(=O)[nH]c2=O)CCCC3)c1)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C24H26N6O3/c31-22-19-6-1-2-7-20(19)30(24(33)27-22)16-17-4-3-5-18(14-17)23(32)29-12-10-28(11-13-29)21-15-25-8-9-26-21/h3-5,8-9,14-15H,1-2,6-7,10-13,16H2,(H,27,31,33)
InChIKeyAXCIWVJKLDMCBY-UHFFFAOYSA-N
XLogP1.22
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione?
The IUPAC name of 1-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione (CID 71555884) is 1-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione.
What is the SMILES notation for 1-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione?
The canonical SMILES for 1-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione is O=C(c1cccc(Cn2c3c(c(=O)[nH]c2=O)CCCC3)c1)N1CCN(c2cnccn2)CC1.
What is the InChIKey of 1-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione?
The InChIKey is AXCIWVJKLDMCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c31-22-19-6-1-2-7-20(19)30(24(33)27-22)16-17-4-3-5-18(14-17)23(32)29-12-10-28(11-13-29)21-15-25-8-9-26-21/h3-5,8-9,14-15H,1-2,6-7,10-13,16H2,(H,27,31,33).
What are the key properties of 1-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione?
1-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione has a molecular weight of 446.51 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione is sourced from PubChem (CID 71555884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).