N-methyl-N-propan-2-yl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid

C18H24F3N5O4 — CID 155864848

IUPACN-methyl-N-propan-2-yl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)C(=O)C1=NOC2(CCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O2.C2HF3O2/c1-12(2)20(3)14(22)13-10-16(23-19-13)6-4-9-21(11-16)15-17-7-5-8-18-15;3-2(4,5)1(6)7/h5,7-8,12H,4,6,9-11H2,1-3H3;(H,6,7)
InChIKeyHLPJQHKZJZYUNQ-UHFFFAOYSA-N
MW431.42 g/mol
LogP2.09
Rot. Bonds3

About N-methyl-N-propan-2-yl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid

N-methyl-N-propan-2-yl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155864848) has the molecular formula C18H24F3N5O4 and a molecular weight of 431.42 g/mol. Its IUPAC name is N-methyl-N-propan-2-yl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-N-propan-2-yl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155864848
Molecular FormulaC18H24F3N5O4
Molecular Weight431.42 g/mol
Exact Mass431.18
IUPAC NameN-methyl-N-propan-2-yl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)C(=O)C1=NOC2(CCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O2.C2HF3O2/c1-12(2)20(3)14(22)13-10-16(23-19-13)6-4-9-21(11-16)15-17-7-5-8-18-15;3-2(4,5)1(6)7/h5,7-8,12H,4,6,9-11H2,1-3H3;(H,6,7)
InChIKeyHLPJQHKZJZYUNQ-UHFFFAOYSA-N
XLogP2.09
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-propan-2-yl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-N-propan-2-yl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155864848) is N-methyl-N-propan-2-yl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-N-propan-2-yl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-N-propan-2-yl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)N(C)C(=O)C1=NOC2(CCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N-propan-2-yl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HLPJQHKZJZYUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2.C2HF3O2/c1-12(2)20(3)14(22)13-10-16(23-19-13)6-4-9-21(11-16)15-17-7-5-8-18-15;3-2(4,5)1(6)7/h5,7-8,12H,4,6,9-11H2,1-3H3;(H,6,7).
What are the key properties of N-methyl-N-propan-2-yl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
N-methyl-N-propan-2-yl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 431.42 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-propan-2-yl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).