tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate

C14H22ClN5O2 — CID 141408813

IUPACtert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(Cl)nc(N)n1
InChIInChI=1S/C14H22ClN5O2/c1-9-8-19(13(21)22-14(2,3)4)5-6-20(9)11-7-10(15)17-12(16)18-11/h7,9H,5-6,8H2,1-4H3,(H2,16,17,18)/t9-/m0/s1
InChIKeyQTGUSQDYNFWSOP-VIFPVBQESA-N
MW327.82 g/mol
LogP2.16
Rot. Bonds1

About tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 141408813) has the molecular formula C14H22ClN5O2 and a molecular weight of 327.82 g/mol. Its IUPAC name is tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
PubChem CID141408813
Molecular FormulaC14H22ClN5O2
Molecular Weight327.82 g/mol
Exact Mass327.15
IUPAC Nametert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(Cl)nc(N)n1
InChIInChI=1S/C14H22ClN5O2/c1-9-8-19(13(21)22-14(2,3)4)5-6-20(9)11-7-10(15)17-12(16)18-11/h7,9H,5-6,8H2,1-4H3,(H2,16,17,18)/t9-/m0/s1
InChIKeyQTGUSQDYNFWSOP-VIFPVBQESA-N
XLogP2.16
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 166075296
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CID 150433526
tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 175925127
tert-butyl 4-(4-amino-1-methylpyrazol-5-yl)-3-methylpiperazine-1-carboxylate
CID 89456401
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CID 86329594
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl 4-(5-chloro-2,3-dimethylimidazo[4,5-b]pyridin-7-yl)-3-methylpiperazine-1-carboxylate
CID 177060297
tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate
CID 167093707
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl (3R)-3-methyl-4-(6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126849469
tert-butyl (3R)-4-(6-cyclopropylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849486
tert-butyl 4-(6-bromo-5-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555311

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate (CID 141408813) is tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(Cl)nc(N)n1.
What is the InChIKey of tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is QTGUSQDYNFWSOP-VIFPVBQESA-N. The full InChI is InChI=1S/C14H22ClN5O2/c1-9-8-19(13(21)22-14(2,3)4)5-6-20(9)11-7-10(15)17-12(16)18-11/h7,9H,5-6,8H2,1-4H3,(H2,16,17,18)/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 327.82 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 141408813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).