tert-butyl 4-(6-chloropyrimidin-4-yl)piperidine-1-carboxylate;4-chloro-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidine;4-chloro-6-piperidin-4-ylpyrimidine;oxetan-3-one;dihydrochloride

C38H54Cl5N9O5 — CID 160602263

IUPACtert-butyl 4-(6-chloropyrimidin-4-yl)piperidine-1-carboxylate;4-chloro-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidine;4-chloro-6-piperidin-4-ylpyrimidine;oxetan-3-one;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(Cl)ncn2)CC1.Cl.Cl.Clc1cc(C2CCN(C3COC3)CC2)ncn1.Clc1cc(C2CCNCC2)ncn1.O=C1COC1
InChIInChI=1S/C14H20ClN3O2.C12H16ClN3O.C9H12ClN3.C3H4O2.2ClH/c1-14(2,3)20-13(19)18-6-4-10(5-7-18)11-8-12(15)17-9-16-11;13-12-5-11(14-8-15-12)9-1-3-16(4-2-9)10-6-17-7-10;10-9-5-8(12-6-13-9)7-1-3-11-4-2-7;4-3-1-5-2-3;;/h8-10H,4-7H2,1-3H3;5,8-10H,1-4,6-7H2;5-7,11H,1-4H2;1-2H2;2*1H
InChIKeyMSILQZPAJGOMDR-UHFFFAOYSA-N
MW894.17 g/mol
LogP6.98
Rot. Bonds4

About tert-butyl 4-(6-chloropyrimidin-4-yl)piperidine-1-carboxylate;4-chloro-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidine;4-chloro-6-piperidin-4-ylpyrimidine;oxetan-3-one;dihydrochloride

tert-butyl 4-(6-chloropyrimidin-4-yl)piperidine-1-carboxylate;4-chloro-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidine;4-chloro-6-piperidin-4-ylpyrimidine;oxetan-3-one;dihydrochloride (PubChem CID 160602263) has the molecular formula C38H54Cl5N9O5 and a molecular weight of 894.17 g/mol. Its IUPAC name is tert-butyl 4-(6-chloropyrimidin-4-yl)piperidine-1-carboxylate;4-chloro-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidine;4-chloro-6-piperidin-4-ylpyrimidine;oxetan-3-one;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(6-chloropyrimidin-4-yl)piperidine-1-carboxylate;4-chloro-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidine;4-chloro-6-piperidin-4-ylpyrimidine;oxetan-3-one;dihydrochloride
PubChem CID160602263
Molecular FormulaC38H54Cl5N9O5
Molecular Weight894.17 g/mol
Exact Mass891.27
IUPAC Nametert-butyl 4-(6-chloropyrimidin-4-yl)piperidine-1-carboxylate;4-chloro-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidine;4-chloro-6-piperidin-4-ylpyrimidine;oxetan-3-one;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(Cl)ncn2)CC1.Cl.Cl.Clc1cc(C2CCN(C3COC3)CC2)ncn1.Clc1cc(C2CCNCC2)ncn1.O=C1COC1
InChIInChI=1S/C14H20ClN3O2.C12H16ClN3O.C9H12ClN3.C3H4O2.2ClH/c1-14(2,3)20-13(19)18-6-4-10(5-7-18)11-8-12(15)17-9-16-11;13-12-5-11(14-8-15-12)9-1-3-16(4-2-9)10-6-17-7-10;10-9-5-8(12-6-13-9)7-1-3-11-4-2-7;4-3-1-5-2-3;;/h8-10H,4-7H2,1-3H3;5,8-10H,1-4,6-7H2;5-7,11H,1-4H2;1-2H2;2*1H
InChIKeyMSILQZPAJGOMDR-UHFFFAOYSA-N
XLogP6.98
TPSA157.68 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.17
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 4-(6-chloropyrimidin-4-yl)piperidine-1-carboxylate;4-chloro-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidine;4-chloro-6-piperidin-4-ylpyrimidine;oxetan-3-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloropyrimidin-4-yl)piperidine-1-carboxylate;4-chloro-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidine;4-chloro-6-piperidin-4-ylpyrimidine;oxetan-3-one;dihydrochloride?
The IUPAC name of tert-butyl 4-(6-chloropyrimidin-4-yl)piperidine-1-carboxylate;4-chloro-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidine;4-chloro-6-piperidin-4-ylpyrimidine;oxetan-3-one;dihydrochloride (CID 160602263) is tert-butyl 4-(6-chloropyrimidin-4-yl)piperidine-1-carboxylate;4-chloro-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidine;4-chloro-6-piperidin-4-ylpyrimidine;oxetan-3-one;dihydrochloride.
What is the SMILES notation for tert-butyl 4-(6-chloropyrimidin-4-yl)piperidine-1-carboxylate;4-chloro-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidine;4-chloro-6-piperidin-4-ylpyrimidine;oxetan-3-one;dihydrochloride?
The canonical SMILES for tert-butyl 4-(6-chloropyrimidin-4-yl)piperidine-1-carboxylate;4-chloro-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidine;4-chloro-6-piperidin-4-ylpyrimidine;oxetan-3-one;dihydrochloride is CC(C)(C)OC(=O)N1CCC(c2cc(Cl)ncn2)CC1.Cl.Cl.Clc1cc(C2CCN(C3COC3)CC2)ncn1.Clc1cc(C2CCNCC2)ncn1.O=C1COC1.
What is the InChIKey of tert-butyl 4-(6-chloropyrimidin-4-yl)piperidine-1-carboxylate;4-chloro-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidine;4-chloro-6-piperidin-4-ylpyrimidine;oxetan-3-one;dihydrochloride?
The InChIKey is MSILQZPAJGOMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2.C12H16ClN3O.C9H12ClN3.C3H4O2.2ClH/c1-14(2,3)20-13(19)18-6-4-10(5-7-18)11-8-12(15)17-9-16-11;13-12-5-11(14-8-15-12)9-1-3-16(4-2-9)10-6-17-7-10;10-9-5-8(12-6-13-9)7-1-3-11-4-2-7;4-3-1-5-2-3;;/h8-10H,4-7H2,1-3H3;5,8-10H,1-4,6-7H2;5-7,11H,1-4H2;1-2H2;2*1H.
What are the key properties of tert-butyl 4-(6-chloropyrimidin-4-yl)piperidine-1-carboxylate;4-chloro-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidine;4-chloro-6-piperidin-4-ylpyrimidine;oxetan-3-one;dihydrochloride?
tert-butyl 4-(6-chloropyrimidin-4-yl)piperidine-1-carboxylate;4-chloro-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidine;4-chloro-6-piperidin-4-ylpyrimidine;oxetan-3-one;dihydrochloride has a molecular weight of 894.17 g/mol, XLogP of 6.98, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloropyrimidin-4-yl)piperidine-1-carboxylate;4-chloro-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidine;4-chloro-6-piperidin-4-ylpyrimidine;oxetan-3-one;dihydrochloride is sourced from PubChem (CID 160602263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).