6-amino-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione

C19H23N7O2 — CID 19023409

IUPAC6-amino-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione
SMILESNc1ccc2[nH]c(=O)n(CCCN3CCN(c4ncccn4)CC3)c(=O)c2c1
InChIInChI=1S/C19H23N7O2/c20-14-3-4-16-15(13-14)17(27)26(19(28)23-16)8-2-7-24-9-11-25(12-10-24)18-21-5-1-6-22-18/h1,3-6,13H,2,7-12,20H2,(H,23,28)
InChIKeyKSMBCDQCGGAMFM-UHFFFAOYSA-N
MW381.44 g/mol
LogP0.27
Rot. Bonds5

About 6-amino-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione

6-amino-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione (PubChem CID 19023409) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 6-amino-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-amino-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione
PubChem CID19023409
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name6-amino-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione
SMILESNc1ccc2[nH]c(=O)n(CCCN3CCN(c4ncccn4)CC3)c(=O)c2c1
InChIInChI=1S/C19H23N7O2/c20-14-3-4-16-15(13-14)17(27)26(19(28)23-16)8-2-7-24-9-11-25(12-10-24)18-21-5-1-6-22-18/h1,3-6,13H,2,7-12,20H2,(H,23,28)
InChIKeyKSMBCDQCGGAMFM-UHFFFAOYSA-N
XLogP0.27
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 50.27
H-Bond Donors ≤ 52
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 6-amino-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 6-amino-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione (CID 19023409) is 6-amino-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-amino-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-amino-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione is Nc1ccc2[nH]c(=O)n(CCCN3CCN(c4ncccn4)CC3)c(=O)c2c1.
What is the InChIKey of 6-amino-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione?
The InChIKey is KSMBCDQCGGAMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2/c20-14-3-4-16-15(13-14)17(27)26(19(28)23-16)8-2-7-24-9-11-25(12-10-24)18-21-5-1-6-22-18/h1,3-6,13H,2,7-12,20H2,(H,23,28).
What are the key properties of 6-amino-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione?
6-amino-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione has a molecular weight of 381.44 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 19023409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).