N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)-5-fluoropyrimidin-2-amine;2,2,2-trifluoroacetic acid

C15H20F4N4O4 — CID 155855228

IUPACN-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)-5-fluoropyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(NCC2COC3(CNCCOC3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19FN4O2.C2HF3O2/c14-11-5-17-12(18-6-11)16-4-10-3-13(20-7-10)8-15-1-2-19-9-13;3-2(4,5)1(6)7/h5-6,10,15H,1-4,7-9H2,(H,16,17,18);(H,6,7)
InChIKeyKIZMXUZRBFHVAP-UHFFFAOYSA-N
MW396.34 g/mol
LogP1.06
Rot. Bonds3

About N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)-5-fluoropyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)-5-fluoropyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 155855228) has the molecular formula C15H20F4N4O4 and a molecular weight of 396.34 g/mol. Its IUPAC name is N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)-5-fluoropyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)-5-fluoropyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID155855228
Molecular FormulaC15H20F4N4O4
Molecular Weight396.34 g/mol
Exact Mass396.14
IUPAC NameN-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)-5-fluoropyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(NCC2COC3(CNCCOC3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19FN4O2.C2HF3O2/c14-11-5-17-12(18-6-11)16-4-10-3-13(20-7-10)8-15-1-2-19-9-13;3-2(4,5)1(6)7/h5-6,10,15H,1-4,7-9H2,(H,16,17,18);(H,6,7)
InChIKeyKIZMXUZRBFHVAP-UHFFFAOYSA-N
XLogP1.06
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(3S,5S)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-5-fluoropyrimidin-2-amine
CID 97503244
N-[[(3R,5S)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-5-fluoropyrimidin-2-amine
CID 97503245
N-[[(3S,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-5-fluoropyrimidin-2-amine
CID 97503246
N-[[(3R,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-5-fluoropyrimidin-2-amine
CID 97503247
N-(1,7-Dioxa-10-Azaspiro[4.6]Undecan-3-Ylmethyl)-5-Fluoropyrimidin-2-Amine
CID 131638130
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
9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155831630
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
5-methyl-N-[2-(5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155836972
N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155840988
5-methyl-N-[2-[2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155845522
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

Frequently Asked Questions

What is the IUPAC name of N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)-5-fluoropyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)-5-fluoropyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 155855228) is N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)-5-fluoropyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)-5-fluoropyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)-5-fluoropyrimidin-2-amine;2,2,2-trifluoroacetic acid is Fc1cnc(NCC2COC3(CNCCOC3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)-5-fluoropyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KIZMXUZRBFHVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O2.C2HF3O2/c14-11-5-17-12(18-6-11)16-4-10-3-13(20-7-10)8-15-1-2-19-9-13;3-2(4,5)1(6)7/h5-6,10,15H,1-4,7-9H2,(H,16,17,18);(H,6,7).
What are the key properties of N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)-5-fluoropyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)-5-fluoropyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 396.34 g/mol, XLogP of 1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)-5-fluoropyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).