tert-butyl N-[(E,2S)-5-(2-amino-1-methyl-6-oxopyrimidin-5-yl)pent-4-en-2-yl]carbamate

C15H24N4O3 — CID 178023801

IUPACtert-butyl N-[(E,2S)-5-(2-amino-1-methyl-6-oxopyrimidin-5-yl)pent-4-en-2-yl]carbamate
SMILESC[C@@H](C/C=C/c1cnc(N)n(C)c1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H24N4O3/c1-10(18-14(21)22-15(2,3)4)7-6-8-11-9-17-13(16)19(5)12(11)20/h6,8-10H,7H2,1-5H3,(H2,16,17)(H,18,21)/b8-6+/t10-/m0/s1
InChIKeyYCCMNCFKMFQEGZ-PCGIRMHASA-N
MW308.38 g/mol
LogP1.68
Rot. Bonds4

About tert-butyl N-[(E,2S)-5-(2-amino-1-methyl-6-oxopyrimidin-5-yl)pent-4-en-2-yl]carbamate

tert-butyl N-[(E,2S)-5-(2-amino-1-methyl-6-oxopyrimidin-5-yl)pent-4-en-2-yl]carbamate (PubChem CID 178023801) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is tert-butyl N-[(E,2S)-5-(2-amino-1-methyl-6-oxopyrimidin-5-yl)pent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S)-5-(2-amino-1-methyl-6-oxopyrimidin-5-yl)pent-4-en-2-yl]carbamate
PubChem CID178023801
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Nametert-butyl N-[(E,2S)-5-(2-amino-1-methyl-6-oxopyrimidin-5-yl)pent-4-en-2-yl]carbamate
SMILESC[C@@H](C/C=C/c1cnc(N)n(C)c1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H24N4O3/c1-10(18-14(21)22-15(2,3)4)7-6-8-11-9-17-13(16)19(5)12(11)20/h6,8-10H,7H2,1-5H3,(H2,16,17)(H,18,21)/b8-6+/t10-/m0/s1
InChIKeyYCCMNCFKMFQEGZ-PCGIRMHASA-N
XLogP1.68
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S)-5-(2-amino-1-methyl-6-oxopyrimidin-5-yl)pent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S)-5-(2-amino-1-methyl-6-oxopyrimidin-5-yl)pent-4-en-2-yl]carbamate (CID 178023801) is tert-butyl N-[(E,2S)-5-(2-amino-1-methyl-6-oxopyrimidin-5-yl)pent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S)-5-(2-amino-1-methyl-6-oxopyrimidin-5-yl)pent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S)-5-(2-amino-1-methyl-6-oxopyrimidin-5-yl)pent-4-en-2-yl]carbamate is C[C@@H](C/C=C/c1cnc(N)n(C)c1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2S)-5-(2-amino-1-methyl-6-oxopyrimidin-5-yl)pent-4-en-2-yl]carbamate?
The InChIKey is YCCMNCFKMFQEGZ-PCGIRMHASA-N. The full InChI is InChI=1S/C15H24N4O3/c1-10(18-14(21)22-15(2,3)4)7-6-8-11-9-17-13(16)19(5)12(11)20/h6,8-10H,7H2,1-5H3,(H2,16,17)(H,18,21)/b8-6+/t10-/m0/s1.
What are the key properties of tert-butyl N-[(E,2S)-5-(2-amino-1-methyl-6-oxopyrimidin-5-yl)pent-4-en-2-yl]carbamate?
tert-butyl N-[(E,2S)-5-(2-amino-1-methyl-6-oxopyrimidin-5-yl)pent-4-en-2-yl]carbamate has a molecular weight of 308.38 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S)-5-(2-amino-1-methyl-6-oxopyrimidin-5-yl)pent-4-en-2-yl]carbamate is sourced from PubChem (CID 178023801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).