N-tert-butyl-2-[5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetamide

C22H30N6O4 — CID 30836255

IUPACN-tert-butyl-2-[5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetamide
SMILESCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2c(N3CCN(C(=O)C4CC4)CC3)ccnc21
InChIInChI=1S/C22H30N6O4/c1-22(2,3)24-16(29)13-28-20(31)17-15(7-8-23-18(17)25(4)21(28)32)26-9-11-27(12-10-26)19(30)14-5-6-14/h7-8,14H,5-6,9-13H2,1-4H3,(H,24,29)
InChIKeySPPHVOJUVGVSOJ-UHFFFAOYSA-N
MW442.52 g/mol
LogP0.07
Rot. Bonds4

About N-tert-butyl-2-[5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetamide

N-tert-butyl-2-[5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 30836255) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-tert-butyl-2-[5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID30836255
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC NameN-tert-butyl-2-[5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetamide
SMILESCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2c(N3CCN(C(=O)C4CC4)CC3)ccnc21
InChIInChI=1S/C22H30N6O4/c1-22(2,3)24-16(29)13-28-20(31)17-15(7-8-23-18(17)25(4)21(28)32)26-9-11-27(12-10-26)19(30)14-5-6-14/h7-8,14H,5-6,9-13H2,1-4H3,(H,24,29)
InChIKeySPPHVOJUVGVSOJ-UHFFFAOYSA-N
XLogP0.07
TPSA109.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetamide (CID 30836255) is N-tert-butyl-2-[5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetamide is Cn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2c(N3CCN(C(=O)C4CC4)CC3)ccnc21.
What is the InChIKey of N-tert-butyl-2-[5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is SPPHVOJUVGVSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-22(2,3)24-16(29)13-28-20(31)17-15(7-8-23-18(17)25(4)21(28)32)26-9-11-27(12-10-26)19(30)14-5-6-14/h7-8,14H,5-6,9-13H2,1-4H3,(H,24,29).
What are the key properties of N-tert-butyl-2-[5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetamide?
N-tert-butyl-2-[5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 442.52 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 30836255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).