3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]propanamide

C22H26F3N7O4 — CID 58720695

About 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]propanamide

3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]propanamide (PubChem CID 58720695) has the molecular formula C22H26F3N7O4 and a molecular weight of 509.49 g/mol. Its IUPAC name is 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]propanamide
• PubChem CID: 58720695
• Molecular Formula: C22H26F3N7O4
• Molecular Weight: 509.49 g/mol
• Exact Mass: 509.20
• IUPAC Name: 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]propanamide
• SMILES: O=C(CCn1c2c(c(=O)[nH]c1=O)CCCC2)NCC(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C22H26F3N7O4/c23-22(24,25)16-5-7-26-20(28-16)31-11-9-30(10-12-31)18(34)13-27-17(33)6-8-32-15-4-2-1-3-14(15)19(35)29-21(32)36/h5,7H,1-4,6,8-13H2,(H,27,33)(H,29,35,36)
• InChIKey: SHMJPUMOLJJWFW-UHFFFAOYSA-N
• XLogP: 0.08
• TPSA: 133.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]propanamide?

The IUPAC name of 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]propanamide (CID 58720695) is 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]propanamide.

What is the SMILES notation for 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]propanamide?

The canonical SMILES for 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]propanamide is O=C(CCn1c2c(c(=O)[nH]c1=O)CCCC2)NCC(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1.

What is the InChIKey of 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]propanamide?

The InChIKey is SHMJPUMOLJJWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O4/c23-22(24,25)16-5-7-26-20(28-16)31-11-9-30(10-12-31)18(34)13-27-17(33)6-8-32-15-4-2-1-3-14(15)19(35)29-21(32)36/h5,7H,1-4,6,8-13H2,(H,27,33)(H,29,35,36).

What are the key properties of 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]propanamide?

3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]propanamide has a molecular weight of 509.49 g/mol, XLogP of 0.08, 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-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]propanamide is sourced from PubChem (CID 58720695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).