N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

C19H22N4O3 — CID 91778696

IUPACN-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide
SMILESCOC[C@@H]1[C@H](NC(=O)c2cnc(-c3cccnc3)nc2C)[C@@H]2CCO[C@H]12
InChIInChI=1S/C19H22N4O3/c1-11-14(9-21-18(22-11)12-4-3-6-20-8-12)19(24)23-16-13-5-7-26-17(13)15(16)10-25-2/h3-4,6,8-9,13,15-17H,5,7,10H2,1-2H3,(H,23,24)/t13-,15+,16+,17-/m0/s1
InChIKeyXVPVONFVZIUDKL-SVGFKBNWSA-N
MW354.41 g/mol
LogP1.63
Rot. Bonds5

About N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide (PubChem CID 91778696) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide
PubChem CID91778696
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC NameN-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide
SMILESCOC[C@@H]1[C@H](NC(=O)c2cnc(-c3cccnc3)nc2C)[C@@H]2CCO[C@H]12
InChIInChI=1S/C19H22N4O3/c1-11-14(9-21-18(22-11)12-4-3-6-20-8-12)19(24)23-16-13-5-7-26-17(13)15(16)10-25-2/h3-4,6,8-9,13,15-17H,5,7,10H2,1-2H3,(H,23,24)/t13-,15+,16+,17-/m0/s1
InChIKeyXVPVONFVZIUDKL-SVGFKBNWSA-N
XLogP1.63
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide (CID 91778696) is N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide is COC[C@@H]1[C@H](NC(=O)c2cnc(-c3cccnc3)nc2C)[C@@H]2CCO[C@H]12.
What is the InChIKey of N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide?
The InChIKey is XVPVONFVZIUDKL-SVGFKBNWSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-11-14(9-21-18(22-11)12-4-3-6-20-8-12)19(24)23-16-13-5-7-26-17(13)15(16)10-25-2/h3-4,6,8-9,13,15-17H,5,7,10H2,1-2H3,(H,23,24)/t13-,15+,16+,17-/m0/s1.
What are the key properties of N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide?
N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 91778696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).