3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]propanamide

C21H26FN7O4 — CID 58720685

IUPAC3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]propanamide
SMILESO=C(CCn1c2c(c(=O)[nH]c1=O)CCCC2)NCC(=O)N1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C21H26FN7O4/c22-14-11-24-20(25-12-14)28-9-7-27(8-10-28)18(31)13-23-17(30)5-6-29-16-4-2-1-3-15(16)19(32)26-21(29)33/h11-12H,1-10,13H2,(H,23,30)(H,26,32,33)
InChIKeyFPLFPEWNZIGONM-UHFFFAOYSA-N
MW459.48 g/mol
LogP-0.80
Rot. Bonds6

About 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]propanamide

3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]propanamide (PubChem CID 58720685) has the molecular formula C21H26FN7O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]propanamide.

Molecular Properties

Compound Name3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]propanamide
PubChem CID58720685
Molecular FormulaC21H26FN7O4
Molecular Weight459.48 g/mol
Exact Mass459.20
IUPAC Name3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]propanamide
SMILESO=C(CCn1c2c(c(=O)[nH]c1=O)CCCC2)NCC(=O)N1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C21H26FN7O4/c22-14-11-24-20(25-12-14)28-9-7-27(8-10-28)18(31)13-23-17(30)5-6-29-16-4-2-1-3-15(16)19(32)26-21(29)33/h11-12H,1-10,13H2,(H,23,30)(H,26,32,33)
InChIKeyFPLFPEWNZIGONM-UHFFFAOYSA-N
XLogP-0.80
TPSA133.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]propanamide?
The IUPAC name of 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]propanamide (CID 58720685) is 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]propanamide.
What is the SMILES notation for 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]propanamide?
The canonical SMILES for 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]propanamide is O=C(CCn1c2c(c(=O)[nH]c1=O)CCCC2)NCC(=O)N1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]propanamide?
The InChIKey is FPLFPEWNZIGONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7O4/c22-14-11-24-20(25-12-14)28-9-7-27(8-10-28)18(31)13-23-17(30)5-6-29-16-4-2-1-3-15(16)19(32)26-21(29)33/h11-12H,1-10,13H2,(H,23,30)(H,26,32,33).
What are the key properties of 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]propanamide?
3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]propanamide has a molecular weight of 459.48 g/mol, XLogP of -0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]propanamide is sourced from PubChem (CID 58720685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).