1,1-dimethyl-3-[[(5R,7R)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid

C18H26F3N5O4 — CID 155837534

IUPAC1,1-dimethyl-3-[[(5R,7R)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NC[C@H]1CCC[C@]2(CCN(c3ncccn3)C2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O2.C2HF3O2/c1-20(2)15(22)19-11-13-5-3-6-16(23-13)7-10-21(12-16)14-17-8-4-9-18-14;3-2(4,5)1(6)7/h4,8-9,13H,3,5-7,10-12H2,1-2H3,(H,19,22);(H,6,7)/t13-,16-;/m1./s1
InChIKeySENMCAMJOCOVAZ-OALZAMAHSA-N
MW433.43 g/mol
LogP1.90
Rot. Bonds3

About 1,1-dimethyl-3-[[(5R,7R)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid

1,1-dimethyl-3-[[(5R,7R)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 155837534) has the molecular formula C18H26F3N5O4 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1,1-dimethyl-3-[[(5R,7R)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,1-dimethyl-3-[[(5R,7R)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid
PubChem CID155837534
Molecular FormulaC18H26F3N5O4
Molecular Weight433.43 g/mol
Exact Mass433.19
IUPAC Name1,1-dimethyl-3-[[(5R,7R)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NC[C@H]1CCC[C@]2(CCN(c3ncccn3)C2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O2.C2HF3O2/c1-20(2)15(22)19-11-13-5-3-6-16(23-13)7-10-21(12-16)14-17-8-4-9-18-14;3-2(4,5)1(6)7/h4,8-9,13H,3,5-7,10-12H2,1-2H3,(H,19,22);(H,6,7)/t13-,16-;/m1./s1
InChIKeySENMCAMJOCOVAZ-OALZAMAHSA-N
XLogP1.90
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1,1-dimethyl-3-[[(5R,7R)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-2-[(8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-yl)oxy]acetamide;2,2,2-trifluoroacetic acid
CID 118742869
N-[[(3aR,4R,7aS)-2-(2-methoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021366
N-[[(5R,7R)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]cyclopropanecarboxamide
CID 97474852
N-[[(5R,7S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-2-methoxyacetamide
CID 97475510
N-[[(5R,7R)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-2-methoxyacetamide
CID 97475851
N-[[(5S,7S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]cyclopropanecarboxamide
CID 124779945
N-[[(5S,7S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-2-methoxyacetamide
CID 124790191
(3S,3aR,7aR)-N-cyclopropyl-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823546
(3S,3aR,7aR)-N-cyclopentyl-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823705
(5R,9R)-2-pyrimidin-2-yl-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155824441
Oxan-4-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155824571
N-(cyclopropylmethyl)-6-methyl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824974

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[[(5R,7R)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,1-dimethyl-3-[[(5R,7R)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid (CID 155837534) is 1,1-dimethyl-3-[[(5R,7R)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,1-dimethyl-3-[[(5R,7R)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,1-dimethyl-3-[[(5R,7R)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid is CN(C)C(=O)NC[C@H]1CCC[C@]2(CCN(c3ncccn3)C2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of 1,1-dimethyl-3-[[(5R,7R)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is SENMCAMJOCOVAZ-OALZAMAHSA-N. The full InChI is InChI=1S/C16H25N5O2.C2HF3O2/c1-20(2)15(22)19-11-13-5-3-6-16(23-13)7-10-21(12-16)14-17-8-4-9-18-14;3-2(4,5)1(6)7/h4,8-9,13H,3,5-7,10-12H2,1-2H3,(H,19,22);(H,6,7)/t13-,16-;/m1./s1.
What are the key properties of 1,1-dimethyl-3-[[(5R,7R)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid?
1,1-dimethyl-3-[[(5R,7R)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 433.43 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[[(5R,7R)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).