tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)amino]cyclohexyl]carbamate

C16H24ClFN4O2 — CID 129182013

IUPACtert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)amino]cyclohexyl]carbamate
SMILESCc1nc(Cl)nc(N[C@H]2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1F
InChIInChI=1S/C16H24ClFN4O2/c1-9-12(18)13(22-14(17)19-9)20-10-6-5-7-11(8-10)21-15(23)24-16(2,3)4/h10-11H,5-8H2,1-4H3,(H,21,23)(H,19,20,22)/t10-,11+/m0/s1
InChIKeyDLCZZDKOSPSNSU-WDEREUQCSA-N
MW358.85 g/mol
LogP3.83
Rot. Bonds3

About tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)amino]cyclohexyl]carbamate

tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)amino]cyclohexyl]carbamate (PubChem CID 129182013) has the molecular formula C16H24ClFN4O2 and a molecular weight of 358.85 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)amino]cyclohexyl]carbamate
PubChem CID129182013
Molecular FormulaC16H24ClFN4O2
Molecular Weight358.85 g/mol
Exact Mass358.16
IUPAC Nametert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)amino]cyclohexyl]carbamate
SMILESCc1nc(Cl)nc(N[C@H]2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1F
InChIInChI=1S/C16H24ClFN4O2/c1-9-12(18)13(22-14(17)19-9)20-10-6-5-7-11(8-10)21-15(23)24-16(2,3)4/h10-11H,5-8H2,1-4H3,(H,21,23)(H,19,20,22)/t10-,11+/m0/s1
InChIKeyDLCZZDKOSPSNSU-WDEREUQCSA-N
XLogP3.83
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 53.83
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)-3-[(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)amino]cyclohexyl]carbamate (CID 129182013) is tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)amino]cyclohexyl]carbamate is Cc1nc(Cl)nc(N[C@H]2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1F.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)amino]cyclohexyl]carbamate?
The InChIKey is DLCZZDKOSPSNSU-WDEREUQCSA-N. The full InChI is InChI=1S/C16H24ClFN4O2/c1-9-12(18)13(22-14(17)19-9)20-10-6-5-7-11(8-10)21-15(23)24-16(2,3)4/h10-11H,5-8H2,1-4H3,(H,21,23)(H,19,20,22)/t10-,11+/m0/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)amino]cyclohexyl]carbamate?
tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)amino]cyclohexyl]carbamate has a molecular weight of 358.85 g/mol, XLogP of 3.83, 3 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)-3-[(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)amino]cyclohexyl]carbamate is sourced from PubChem (CID 129182013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).