3-[(5R,9S)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

C18H26F3N5O5 — CID 155837206

IUPAC3-[(5R,9S)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC[C@@]3(C[C@@H](NC(=O)N(C)C)CCO3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O3.C2HF3O2/c1-20(2)15(22)19-12-4-7-24-16(9-12)5-6-21(10-16)13-8-14(23-3)18-11-17-13;3-2(4,5)1(6)7/h8,11-12H,4-7,9-10H2,1-3H3,(H,19,22);(H,6,7)/t12-,16+;/m0./s1
InChIKeySQSMFVFWZNOFJF-CVHDTDHSSA-N
MW449.43 g/mol
LogP1.52
Rot. Bonds3

About 3-[(5R,9S)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

3-[(5R,9S)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (PubChem CID 155837206) has the molecular formula C18H26F3N5O5 and a molecular weight of 449.43 g/mol. Its IUPAC name is 3-[(5R,9S)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(5R,9S)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
PubChem CID155837206
Molecular FormulaC18H26F3N5O5
Molecular Weight449.43 g/mol
Exact Mass449.19
IUPAC Name3-[(5R,9S)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC[C@@]3(C[C@@H](NC(=O)N(C)C)CCO3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O3.C2HF3O2/c1-20(2)15(22)19-12-4-7-24-16(9-12)5-6-21(10-16)13-8-14(23-3)18-11-17-13;3-2(4,5)1(6)7/h8,11-12H,4-7,9-10H2,1-3H3,(H,19,22);(H,6,7)/t12-,16+;/m0./s1
InChIKeySQSMFVFWZNOFJF-CVHDTDHSSA-N
XLogP1.52
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(5R,9S)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-(Methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744835
8-(6-Methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745534
(3aR,5R,7aR)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 127024003
3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155825142
6-N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)
CID 155825599
1-[[2-(6-Methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155826088
N-[[(1R,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155827134
4-(2-Methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155827144
1,1-dimethyl-3-[(5R,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
CID 155828949
2-(2-Methoxyethyl)-3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155830222
1-[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 155833207
3-[9-(6-Methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155834472

Frequently Asked Questions

What is the IUPAC name of 3-[(5R,9S)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(5R,9S)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (CID 155837206) is 3-[(5R,9S)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(5R,9S)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(5R,9S)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is COc1cc(N2CC[C@@]3(C[C@@H](NC(=O)N(C)C)CCO3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(5R,9S)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The InChIKey is SQSMFVFWZNOFJF-CVHDTDHSSA-N. The full InChI is InChI=1S/C16H25N5O3.C2HF3O2/c1-20(2)15(22)19-12-4-7-24-16(9-12)5-6-21(10-16)13-8-14(23-3)18-11-17-13;3-2(4,5)1(6)7/h8,11-12H,4-7,9-10H2,1-3H3,(H,19,22);(H,6,7)/t12-,16+;/m0./s1.
What are the key properties of 3-[(5R,9S)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
3-[(5R,9S)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 449.43 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R,9S)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).