propan-2-yl N-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]carbamate

C20H33N5O4 — CID 156874786

IUPACpropan-2-yl N-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]carbamate
SMILESCc1cc(=O)[nH]c(NC(=O)NC2CC(C)(C)CC(C)(CNC(=O)OC(C)C)C2)n1
InChIInChI=1S/C20H33N5O4/c1-12(2)29-18(28)21-11-20(6)9-14(8-19(4,5)10-20)23-17(27)25-16-22-13(3)7-15(26)24-16/h7,12,14H,8-11H2,1-6H3,(H,21,28)(H3,22,23,24,25,26,27)
InChIKeyKNTZERGMEDZWRS-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.92
Rot. Bonds5

About propan-2-yl N-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]carbamate

propan-2-yl N-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]carbamate (PubChem CID 156874786) has the molecular formula C20H33N5O4 and a molecular weight of 407.52 g/mol. Its IUPAC name is propan-2-yl N-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]carbamate
PubChem CID156874786
Molecular FormulaC20H33N5O4
Molecular Weight407.52 g/mol
Exact Mass407.25
IUPAC Namepropan-2-yl N-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]carbamate
SMILESCc1cc(=O)[nH]c(NC(=O)NC2CC(C)(C)CC(C)(CNC(=O)OC(C)C)C2)n1
InChIInChI=1S/C20H33N5O4/c1-12(2)29-18(28)21-11-20(6)9-14(8-19(4,5)10-20)23-17(27)25-16-22-13(3)7-15(26)24-16/h7,12,14H,8-11H2,1-6H3,(H,21,28)(H3,22,23,24,25,26,27)
InChIKeyKNTZERGMEDZWRS-UHFFFAOYSA-N
XLogP2.92
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]carbamate?
The IUPAC name of propan-2-yl N-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]carbamate (CID 156874786) is propan-2-yl N-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]carbamate.
What is the SMILES notation for propan-2-yl N-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]carbamate?
The canonical SMILES for propan-2-yl N-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]carbamate is Cc1cc(=O)[nH]c(NC(=O)NC2CC(C)(C)CC(C)(CNC(=O)OC(C)C)C2)n1.
What is the InChIKey of propan-2-yl N-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]carbamate?
The InChIKey is KNTZERGMEDZWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O4/c1-12(2)29-18(28)21-11-20(6)9-14(8-19(4,5)10-20)23-17(27)25-16-22-13(3)7-15(26)24-16/h7,12,14H,8-11H2,1-6H3,(H,21,28)(H3,22,23,24,25,26,27).
What are the key properties of propan-2-yl N-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]carbamate?
propan-2-yl N-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]carbamate has a molecular weight of 407.52 g/mol, XLogP of 2.92, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 156874786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).