6-N-(1,10-dioxa-7-azaspiro[4.6]undecan-2-ylmethyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid

C17H26F3N5O4 — CID 155849503

IUPAC6-N-(1,10-dioxa-7-azaspiro[4.6]undecan-2-ylmethyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cc(NCC2CCC3(CNCCOC3)O2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O2.C2HF3O2/c1-20(2)14-7-13(18-11-19-14)17-8-12-3-4-15(22-12)9-16-5-6-21-10-15;3-2(4,5)1(6)7/h7,11-12,16H,3-6,8-10H2,1-2H3,(H,17,18,19);(H,6,7)
InChIKeyQLMGKQNMCPUYPG-UHFFFAOYSA-N
MW421.42 g/mol
LogP1.13
Rot. Bonds4

About 6-N-(1,10-dioxa-7-azaspiro[4.6]undecan-2-ylmethyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid

6-N-(1,10-dioxa-7-azaspiro[4.6]undecan-2-ylmethyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid (PubChem CID 155849503) has the molecular formula C17H26F3N5O4 and a molecular weight of 421.42 g/mol. Its IUPAC name is 6-N-(1,10-dioxa-7-azaspiro[4.6]undecan-2-ylmethyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-N-(1,10-dioxa-7-azaspiro[4.6]undecan-2-ylmethyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
PubChem CID155849503
Molecular FormulaC17H26F3N5O4
Molecular Weight421.42 g/mol
Exact Mass421.19
IUPAC Name6-N-(1,10-dioxa-7-azaspiro[4.6]undecan-2-ylmethyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cc(NCC2CCC3(CNCCOC3)O2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O2.C2HF3O2/c1-20(2)14-7-13(18-11-19-14)17-8-12-3-4-15(22-12)9-16-5-6-21-10-15;3-2(4,5)1(6)7/h7,11-12,16H,3-6,8-10H2,1-2H3,(H,17,18,19);(H,6,7)
InChIKeyQLMGKQNMCPUYPG-UHFFFAOYSA-N
XLogP1.13
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-N-(1,10-dioxa-7-azaspiro[4.6]undecan-2-ylmethyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-chloro-5-methyl-N-[[(2R,5R)-7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155827354
1-[(2R,5S)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155832915
N,N-dimethyl-1-(7-pyrimidin-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl)methanamine;2,2,2-trifluoroacetic acid
CID 155848845
4-N,4-N-dimethyl-6-N-[(7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
CID 155851098
2-[3-[(Pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;2,2,2-trifluoroacetic acid
CID 155853301
N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155861097
N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 171673233
2-[3-[(Pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 171688680
4-N,4-N-dimethyl-6-N-[(7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methyl]pyrimidine-4,6-diamine
CID 131638704
6-N-[(7-ethyl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 131652715
2-[[[6-(Dimethylamino)pyrimidin-4-yl]amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide
CID 131656271
6-N-(1,10-dioxa-7-azaspiro[4.6]undecan-2-ylmethyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 131656673

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,10-dioxa-7-azaspiro[4.6]undecan-2-ylmethyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-N-(1,10-dioxa-7-azaspiro[4.6]undecan-2-ylmethyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid (CID 155849503) is 6-N-(1,10-dioxa-7-azaspiro[4.6]undecan-2-ylmethyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-N-(1,10-dioxa-7-azaspiro[4.6]undecan-2-ylmethyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-N-(1,10-dioxa-7-azaspiro[4.6]undecan-2-ylmethyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid is CN(C)c1cc(NCC2CCC3(CNCCOC3)O2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-N-(1,10-dioxa-7-azaspiro[4.6]undecan-2-ylmethyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is QLMGKQNMCPUYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2.C2HF3O2/c1-20(2)14-7-13(18-11-19-14)17-8-12-3-4-15(22-12)9-16-5-6-21-10-15;3-2(4,5)1(6)7/h7,11-12,16H,3-6,8-10H2,1-2H3,(H,17,18,19);(H,6,7).
What are the key properties of 6-N-(1,10-dioxa-7-azaspiro[4.6]undecan-2-ylmethyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid?
6-N-(1,10-dioxa-7-azaspiro[4.6]undecan-2-ylmethyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 421.42 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,10-dioxa-7-azaspiro[4.6]undecan-2-ylmethyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).