tert-butyl N-[(4R)-1-(cycloundecylmethyl)-4-methyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate

C22H39N3O3 — CID 130357184

IUPACtert-butyl N-[(4R)-1-(cycloundecylmethyl)-4-methyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate
SMILESC[C@@H]1CC(=O)N(CC2CCCCCCCCCC2)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C22H39N3O3/c1-17-15-19(26)25(20(23-17)24-21(27)28-22(2,3)4)16-18-13-11-9-7-5-6-8-10-12-14-18/h17-18H,5-16H2,1-4H3,(H,23,24,27)/t17-/m1/s1
InChIKeyVQFNPBSAUKWRRW-QGZVFWFLSA-N
MW393.57 g/mol
LogP5.02
Rot. Bonds2

About tert-butyl N-[(4R)-1-(cycloundecylmethyl)-4-methyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate

tert-butyl N-[(4R)-1-(cycloundecylmethyl)-4-methyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate (PubChem CID 130357184) has the molecular formula C22H39N3O3 and a molecular weight of 393.57 g/mol. Its IUPAC name is tert-butyl N-[(4R)-1-(cycloundecylmethyl)-4-methyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-1-(cycloundecylmethyl)-4-methyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate
PubChem CID130357184
Molecular FormulaC22H39N3O3
Molecular Weight393.57 g/mol
Exact Mass393.30
IUPAC Nametert-butyl N-[(4R)-1-(cycloundecylmethyl)-4-methyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate
SMILESC[C@@H]1CC(=O)N(CC2CCCCCCCCCC2)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C22H39N3O3/c1-17-15-19(26)25(20(23-17)24-21(27)28-22(2,3)4)16-18-13-11-9-7-5-6-8-10-12-14-18/h17-18H,5-16H2,1-4H3,(H,23,24,27)/t17-/m1/s1
InChIKeyVQFNPBSAUKWRRW-QGZVFWFLSA-N
XLogP5.02
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-1-(cycloundecylmethyl)-4-methyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-1-(cycloundecylmethyl)-4-methyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate (CID 130357184) is tert-butyl N-[(4R)-1-(cycloundecylmethyl)-4-methyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-1-(cycloundecylmethyl)-4-methyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-1-(cycloundecylmethyl)-4-methyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate is C[C@@H]1CC(=O)N(CC2CCCCCCCCCC2)C(NC(=O)OC(C)(C)C)=N1.
What is the InChIKey of tert-butyl N-[(4R)-1-(cycloundecylmethyl)-4-methyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate?
The InChIKey is VQFNPBSAUKWRRW-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H39N3O3/c1-17-15-19(26)25(20(23-17)24-21(27)28-22(2,3)4)16-18-13-11-9-7-5-6-8-10-12-14-18/h17-18H,5-16H2,1-4H3,(H,23,24,27)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-1-(cycloundecylmethyl)-4-methyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate?
tert-butyl N-[(4R)-1-(cycloundecylmethyl)-4-methyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate has a molecular weight of 393.57 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-1-(cycloundecylmethyl)-4-methyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate is sourced from PubChem (CID 130357184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).