tert-butyl N-[2-cyclopropyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]propyl]carbamate

C24H33N5O4 — CID 166326224

IUPACtert-butyl N-[2-cyclopropyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]propyl]carbamate
SMILESCc1nc(-c2cccnc2)[nH]c(=O)c1CCC(=O)NC(C)(CNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C24H33N5O4/c1-15-18(21(31)28-20(27-15)16-7-6-12-25-13-16)10-11-19(30)29-24(5,17-8-9-17)14-26-22(32)33-23(2,3)4/h6-7,12-13,17H,8-11,14H2,1-5H3,(H,26,32)(H,29,30)(H,27,28,31)
InChIKeyKIOFLLUKWWAWKD-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.88
Rot. Bonds8

About tert-butyl N-[2-cyclopropyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]propyl]carbamate

tert-butyl N-[2-cyclopropyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]propyl]carbamate (PubChem CID 166326224) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is tert-butyl N-[2-cyclopropyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-cyclopropyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]propyl]carbamate
PubChem CID166326224
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Nametert-butyl N-[2-cyclopropyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]propyl]carbamate
SMILESCc1nc(-c2cccnc2)[nH]c(=O)c1CCC(=O)NC(C)(CNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C24H33N5O4/c1-15-18(21(31)28-20(27-15)16-7-6-12-25-13-16)10-11-19(30)29-24(5,17-8-9-17)14-26-22(32)33-23(2,3)4/h6-7,12-13,17H,8-11,14H2,1-5H3,(H,26,32)(H,29,30)(H,27,28,31)
InChIKeyKIOFLLUKWWAWKD-UHFFFAOYSA-N
XLogP2.88
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-cyclopropyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-cyclopropyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]propyl]carbamate (CID 166326224) is tert-butyl N-[2-cyclopropyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-cyclopropyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-cyclopropyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]propyl]carbamate is Cc1nc(-c2cccnc2)[nH]c(=O)c1CCC(=O)NC(C)(CNC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[2-cyclopropyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]propyl]carbamate?
The InChIKey is KIOFLLUKWWAWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-15-18(21(31)28-20(27-15)16-7-6-12-25-13-16)10-11-19(30)29-24(5,17-8-9-17)14-26-22(32)33-23(2,3)4/h6-7,12-13,17H,8-11,14H2,1-5H3,(H,26,32)(H,29,30)(H,27,28,31).
What are the key properties of tert-butyl N-[2-cyclopropyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]propyl]carbamate?
tert-butyl N-[2-cyclopropyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]propyl]carbamate has a molecular weight of 455.56 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-cyclopropyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]propyl]carbamate is sourced from PubChem (CID 166326224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).