methyl 6-amino-2-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]pyrimidine-4-carboxylate;dihydrochloride

C16H25Cl2N5O3 — CID 154920751

IUPACmethyl 6-amino-2-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]pyrimidine-4-carboxylate;dihydrochloride
SMILESCOC(=O)c1cc(N)nc(N2CCOC3(C[C@H]4CC[C@@H](C3)N4)C2)n1.Cl.Cl
InChIInChI=1S/C16H23N5O3.2ClH/c1-23-14(22)12-6-13(17)20-15(19-12)21-4-5-24-16(9-21)7-10-2-3-11(8-16)18-10;;/h6,10-11,18H,2-5,7-9H2,1H3,(H2,17,19,20);2*1H/t10-,11+,16?;;
InChIKeySLGVBJRMYCQOJS-GMWUOBQLSA-N
MW406.31 g/mol
LogP1.18
Rot. Bonds2

About methyl 6-amino-2-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]pyrimidine-4-carboxylate;dihydrochloride

methyl 6-amino-2-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]pyrimidine-4-carboxylate;dihydrochloride (PubChem CID 154920751) has the molecular formula C16H25Cl2N5O3 and a molecular weight of 406.31 g/mol. Its IUPAC name is methyl 6-amino-2-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]pyrimidine-4-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 6-amino-2-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]pyrimidine-4-carboxylate;dihydrochloride
PubChem CID154920751
Molecular FormulaC16H25Cl2N5O3
Molecular Weight406.31 g/mol
Exact Mass405.13
IUPAC Namemethyl 6-amino-2-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]pyrimidine-4-carboxylate;dihydrochloride
SMILESCOC(=O)c1cc(N)nc(N2CCOC3(C[C@H]4CC[C@@H](C3)N4)C2)n1.Cl.Cl
InChIInChI=1S/C16H23N5O3.2ClH/c1-23-14(22)12-6-13(17)20-15(19-12)21-4-5-24-16(9-21)7-10-2-3-11(8-16)18-10;;/h6,10-11,18H,2-5,7-9H2,1H3,(H2,17,19,20);2*1H/t10-,11+,16?;;
InChIKeySLGVBJRMYCQOJS-GMWUOBQLSA-N
XLogP1.18
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 6-amino-2-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]pyrimidine-4-carboxylate;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)pyrimidine-4-carboxylate
CID 137498664
methyl 6-amino-2-(2-pyridin-3-ylmorpholin-4-yl)pyrimidine-4-carboxylate
CID 146039102
methyl 6-amino-2-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidine-4-carboxylate
CID 146045344
methyl 6-amino-2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxylate
CID 146043791
methyl 6-amino-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate
CID 146041224
methyl 2-(4-aminopiperidin-1-yl)-6-methylpyrimidine-4-carboxylate
CID 69357108
methyl 6-amino-2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]pyrimidine-4-carboxylate
CID 154565616
methyl 2-[(6R,11S)-11-hydroxy-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-6-methylpyrimidine-4-carboxylate
CID 164699665
(2-hydroxy-6-methoxyphenyl)-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]methanone
CID 138379399
4'-tert-butylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine];hydrochloride
CID 91812264
3-(3-hydroxy-4-methoxyphenyl)-1-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]propan-1-one
CID 138378909
(3-ethoxy-5-hydroxyphenyl)-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]methanone
CID 137341503

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]pyrimidine-4-carboxylate;dihydrochloride?
The IUPAC name of methyl 6-amino-2-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]pyrimidine-4-carboxylate;dihydrochloride (CID 154920751) is methyl 6-amino-2-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]pyrimidine-4-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 6-amino-2-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]pyrimidine-4-carboxylate;dihydrochloride?
The canonical SMILES for methyl 6-amino-2-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]pyrimidine-4-carboxylate;dihydrochloride is COC(=O)c1cc(N)nc(N2CCOC3(C[C@H]4CC[C@@H](C3)N4)C2)n1.Cl.Cl.
What is the InChIKey of methyl 6-amino-2-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]pyrimidine-4-carboxylate;dihydrochloride?
The InChIKey is SLGVBJRMYCQOJS-GMWUOBQLSA-N. The full InChI is InChI=1S/C16H23N5O3.2ClH/c1-23-14(22)12-6-13(17)20-15(19-12)21-4-5-24-16(9-21)7-10-2-3-11(8-16)18-10;;/h6,10-11,18H,2-5,7-9H2,1H3,(H2,17,19,20);2*1H/t10-,11+,16?;;.
What are the key properties of methyl 6-amino-2-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]pyrimidine-4-carboxylate;dihydrochloride?
methyl 6-amino-2-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]pyrimidine-4-carboxylate;dihydrochloride has a molecular weight of 406.31 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]pyrimidine-4-carboxylate;dihydrochloride is sourced from PubChem (CID 154920751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).