tert-butyl N-[(1R,3S)-5-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-2-adamantyl]carbamate

C20H28ClFN4O2 — CID 58324772

IUPACtert-butyl N-[(1R,3S)-5-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-2-adamantyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(Cl)ncc1F)(C3)C2
InChIInChI=1S/C20H28ClFN4O2/c1-19(2,3)28-18(27)25-15-12-4-11-5-13(15)8-20(6-11,7-12)10-24-16-14(22)9-23-17(21)26-16/h9,11-13,15H,4-8,10H2,1-3H3,(H,25,27)(H,23,24,26)/t11?,12-,13+,15?,20?
InChIKeyTYZQODKWAYHSAF-CHRMMLBMSA-N
MW410.92 g/mol
LogP4.40
Rot. Bonds4

About tert-butyl N-[(1R,3S)-5-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-2-adamantyl]carbamate

tert-butyl N-[(1R,3S)-5-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-2-adamantyl]carbamate (PubChem CID 58324772) has the molecular formula C20H28ClFN4O2 and a molecular weight of 410.92 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-5-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-2-adamantyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-5-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-2-adamantyl]carbamate
PubChem CID58324772
Molecular FormulaC20H28ClFN4O2
Molecular Weight410.92 g/mol
Exact Mass410.19
IUPAC Nametert-butyl N-[(1R,3S)-5-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-2-adamantyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(Cl)ncc1F)(C3)C2
InChIInChI=1S/C20H28ClFN4O2/c1-19(2,3)28-18(27)25-15-12-4-11-5-13(15)8-20(6-11,7-12)10-24-16-14(22)9-23-17(21)26-16/h9,11-13,15H,4-8,10H2,1-3H3,(H,25,27)(H,23,24,26)/t11?,12-,13+,15?,20?
InChIKeyTYZQODKWAYHSAF-CHRMMLBMSA-N
XLogP4.40
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.92
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-5-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-2-adamantyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-5-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-2-adamantyl]carbamate (CID 58324772) is tert-butyl N-[(1R,3S)-5-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-2-adamantyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-5-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-2-adamantyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-5-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-2-adamantyl]carbamate is CC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(Cl)ncc1F)(C3)C2.
What is the InChIKey of tert-butyl N-[(1R,3S)-5-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-2-adamantyl]carbamate?
The InChIKey is TYZQODKWAYHSAF-CHRMMLBMSA-N. The full InChI is InChI=1S/C20H28ClFN4O2/c1-19(2,3)28-18(27)25-15-12-4-11-5-13(15)8-20(6-11,7-12)10-24-16-14(22)9-23-17(21)26-16/h9,11-13,15H,4-8,10H2,1-3H3,(H,25,27)(H,23,24,26)/t11?,12-,13+,15?,20?.
What are the key properties of tert-butyl N-[(1R,3S)-5-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-2-adamantyl]carbamate?
tert-butyl N-[(1R,3S)-5-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-2-adamantyl]carbamate has a molecular weight of 410.92 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-5-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-2-adamantyl]carbamate is sourced from PubChem (CID 58324772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).