tert-butyl (4R)-4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepane-1-carboxylate

C18H29ClN4O2 — CID 175023946

IUPACtert-butyl (4R)-4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepane-1-carboxylate
SMILESCc1nc(N)c(CC[C@@H]2CCCN(C(=O)OC(C)(C)C)CC2)c(Cl)n1
InChIInChI=1S/C18H29ClN4O2/c1-12-21-15(19)14(16(20)22-12)8-7-13-6-5-10-23(11-9-13)17(24)25-18(2,3)4/h13H,5-11H2,1-4H3,(H2,20,21,22)/t13-/m0/s1
InChIKeyYSBODBJLUHQQSE-ZDUSSCGKSA-N
MW368.91 g/mol
LogP3.99
Rot. Bonds3

About tert-butyl (4R)-4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepane-1-carboxylate

tert-butyl (4R)-4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepane-1-carboxylate (PubChem CID 175023946) has the molecular formula C18H29ClN4O2 and a molecular weight of 368.91 g/mol. Its IUPAC name is tert-butyl (4R)-4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepane-1-carboxylate
PubChem CID175023946
Molecular FormulaC18H29ClN4O2
Molecular Weight368.91 g/mol
Exact Mass368.20
IUPAC Nametert-butyl (4R)-4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepane-1-carboxylate
SMILESCc1nc(N)c(CC[C@@H]2CCCN(C(=O)OC(C)(C)C)CC2)c(Cl)n1
InChIInChI=1S/C18H29ClN4O2/c1-12-21-15(19)14(16(20)22-12)8-7-13-6-5-10-23(11-9-13)17(24)25-18(2,3)4/h13H,5-11H2,1-4H3,(H2,20,21,22)/t13-/m0/s1
InChIKeyYSBODBJLUHQQSE-ZDUSSCGKSA-N
XLogP3.99
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4R)-4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepane-1-carboxylate with MolForge

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Related Compounds

methyl N-[1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 122635435
tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
CID 86326135
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(4-methoxyphenyl)-2-methylbutane-1,4-dione
CID 160526661
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid
CID 53302291
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate
CID 174823448
tert-butyl 4-(2-aminopropyl)azepane-1-carboxylate
CID 83913153
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(2-ethylpyrazol-3-yl)-2-methylbutane-1,4-dione
CID 159743248
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-[2-(2-amino-4-pyridinyl)ethyl]piperidine-1-carboxylate
CID 66509368

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepane-1-carboxylate (CID 175023946) is tert-butyl (4R)-4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepane-1-carboxylate is Cc1nc(N)c(CC[C@@H]2CCCN(C(=O)OC(C)(C)C)CC2)c(Cl)n1.
What is the InChIKey of tert-butyl (4R)-4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepane-1-carboxylate?
The InChIKey is YSBODBJLUHQQSE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H29ClN4O2/c1-12-21-15(19)14(16(20)22-12)8-7-13-6-5-10-23(11-9-13)17(24)25-18(2,3)4/h13H,5-11H2,1-4H3,(H2,20,21,22)/t13-/m0/s1.
What are the key properties of tert-butyl (4R)-4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepane-1-carboxylate?
tert-butyl (4R)-4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepane-1-carboxylate has a molecular weight of 368.91 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepane-1-carboxylate is sourced from PubChem (CID 175023946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).