tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate

C18H28ClN5O2 — CID 166460288

IUPACtert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2cc(N3CCCC3)nc(Cl)n2)CC1
InChIInChI=1S/C18H28ClN5O2/c1-18(2,3)26-17(25)24-10-6-9-23(11-12-24)15-13-14(20-16(19)21-15)22-7-4-5-8-22/h13H,4-12H2,1-3H3
InChIKeyQAMKJOUJFXSUMN-UHFFFAOYSA-N
MW381.91 g/mol
LogP3.18
Rot. Bonds2

About tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate (PubChem CID 166460288) has the molecular formula C18H28ClN5O2 and a molecular weight of 381.91 g/mol. Its IUPAC name is tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
PubChem CID166460288
Molecular FormulaC18H28ClN5O2
Molecular Weight381.91 g/mol
Exact Mass381.19
IUPAC Nametert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2cc(N3CCCC3)nc(Cl)n2)CC1
InChIInChI=1S/C18H28ClN5O2/c1-18(2,3)26-17(25)24-10-6-9-23(11-12-24)15-13-14(20-16(19)21-15)22-7-4-5-8-22/h13H,4-12H2,1-3H3
InChIKeyQAMKJOUJFXSUMN-UHFFFAOYSA-N
XLogP3.18
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate
CID 177318011
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-(6-bromo-2-ethylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 104933625
tert-butyl 4-[4-(aminomethyl)-6-methyl-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 104969562
tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599
tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 59168326
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 93206779
tert-butyl 4-(6-chloro-4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229586
tert-butyl 4-(4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 171130199

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate (CID 166460288) is tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2cc(N3CCCC3)nc(Cl)n2)CC1.
What is the InChIKey of tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate?
The InChIKey is QAMKJOUJFXSUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN5O2/c1-18(2,3)26-17(25)24-10-6-9-23(11-12-24)15-13-14(20-16(19)21-15)22-7-4-5-8-22/h13H,4-12H2,1-3H3.
What are the key properties of tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate has a molecular weight of 381.91 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 166460288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).