tert-butyl (3R)-4-(2-amino-6-methylpyrimidin-4-yl)-3-(2-chlorophenyl)-1,4-diazepane-1-carboxylate

C21H28ClN5O2 — CID 175704107

IUPACtert-butyl (3R)-4-(2-amino-6-methylpyrimidin-4-yl)-3-(2-chlorophenyl)-1,4-diazepane-1-carboxylate
SMILESCc1cc(N2CCCN(C(=O)OC(C)(C)C)C[C@H]2c2ccccc2Cl)nc(N)n1
InChIInChI=1S/C21H28ClN5O2/c1-14-12-18(25-19(23)24-14)27-11-7-10-26(20(28)29-21(2,3)4)13-17(27)15-8-5-6-9-16(15)22/h5-6,8-9,12,17H,7,10-11,13H2,1-4H3,(H2,23,24,25)/t17-/m0/s1
InChIKeyIIPGDCNGEGNHII-KRWDZBQOSA-N
MW417.94 g/mol
LogP4.21
Rot. Bonds2

About tert-butyl (3R)-4-(2-amino-6-methylpyrimidin-4-yl)-3-(2-chlorophenyl)-1,4-diazepane-1-carboxylate

tert-butyl (3R)-4-(2-amino-6-methylpyrimidin-4-yl)-3-(2-chlorophenyl)-1,4-diazepane-1-carboxylate (PubChem CID 175704107) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is tert-butyl (3R)-4-(2-amino-6-methylpyrimidin-4-yl)-3-(2-chlorophenyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(2-amino-6-methylpyrimidin-4-yl)-3-(2-chlorophenyl)-1,4-diazepane-1-carboxylate
PubChem CID175704107
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Nametert-butyl (3R)-4-(2-amino-6-methylpyrimidin-4-yl)-3-(2-chlorophenyl)-1,4-diazepane-1-carboxylate
SMILESCc1cc(N2CCCN(C(=O)OC(C)(C)C)C[C@H]2c2ccccc2Cl)nc(N)n1
InChIInChI=1S/C21H28ClN5O2/c1-14-12-18(25-19(23)24-14)27-11-7-10-26(20(28)29-21(2,3)4)13-17(27)15-8-5-6-9-16(15)22/h5-6,8-9,12,17H,7,10-11,13H2,1-4H3,(H2,23,24,25)/t17-/m0/s1
InChIKeyIIPGDCNGEGNHII-KRWDZBQOSA-N
XLogP4.21
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-6-[2-(2-methylphenyl)azepan-1-yl]pyrimidin-2-amine
CID 146215377
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
4-[(2R)-2-(2-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
CID 146193903
4-[(2R)-2-(2-chloro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
CID 146193610
tert-butyl (3S)-3-(2-chlorophenyl)-4-[2-(6-methyl-3-pyridinyl)acetyl]piperazine-1-carboxylate
CID 100733768
aniline;tert-butyl piperidine-1-carboxylate
CID 142463276
4-[(3R)-3-(2-chlorophenyl)-6-methylidene-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 175704240
tert-butyl (3R,4R)-3-(aminomethyl)-4-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 57364966
5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid
CID 146215449
methyl 3-[1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxybenzoate
CID 146215409
4-[3-(2-chloro-4-methylsulfanylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 167006695
(2R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95731983

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(2-amino-6-methylpyrimidin-4-yl)-3-(2-chlorophenyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(2-amino-6-methylpyrimidin-4-yl)-3-(2-chlorophenyl)-1,4-diazepane-1-carboxylate (CID 175704107) is tert-butyl (3R)-4-(2-amino-6-methylpyrimidin-4-yl)-3-(2-chlorophenyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(2-amino-6-methylpyrimidin-4-yl)-3-(2-chlorophenyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(2-amino-6-methylpyrimidin-4-yl)-3-(2-chlorophenyl)-1,4-diazepane-1-carboxylate is Cc1cc(N2CCCN(C(=O)OC(C)(C)C)C[C@H]2c2ccccc2Cl)nc(N)n1.
What is the InChIKey of tert-butyl (3R)-4-(2-amino-6-methylpyrimidin-4-yl)-3-(2-chlorophenyl)-1,4-diazepane-1-carboxylate?
The InChIKey is IIPGDCNGEGNHII-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c1-14-12-18(25-19(23)24-14)27-11-7-10-26(20(28)29-21(2,3)4)13-17(27)15-8-5-6-9-16(15)22/h5-6,8-9,12,17H,7,10-11,13H2,1-4H3,(H2,23,24,25)/t17-/m0/s1.
What are the key properties of tert-butyl (3R)-4-(2-amino-6-methylpyrimidin-4-yl)-3-(2-chlorophenyl)-1,4-diazepane-1-carboxylate?
tert-butyl (3R)-4-(2-amino-6-methylpyrimidin-4-yl)-3-(2-chlorophenyl)-1,4-diazepane-1-carboxylate has a molecular weight of 417.94 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(2-amino-6-methylpyrimidin-4-yl)-3-(2-chlorophenyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 175704107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).