[(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone

C17H19N5O3 — CID 97423217

IUPAC[(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone
SMILESCc1ccnc(OC[C@]23COC[C@H]2CN(C(=O)c2ccncn2)C3)n1
InChIInChI=1S/C17H19N5O3/c1-12-2-5-19-16(21-12)25-10-17-8-22(6-13(17)7-24-9-17)15(23)14-3-4-18-11-20-14/h2-5,11,13H,6-10H2,1H3/t13-,17+/m1/s1
InChIKeyKWSCTJKVRZPAFI-DYVFJYSZSA-N
MW341.37 g/mol
LogP0.74
Rot. Bonds4

About [(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone

[(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone (PubChem CID 97423217) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is [(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone
PubChem CID97423217
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name[(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone
SMILESCc1ccnc(OC[C@]23COC[C@H]2CN(C(=O)c2ccncn2)C3)n1
InChIInChI=1S/C17H19N5O3/c1-12-2-5-19-16(21-12)25-10-17-8-22(6-13(17)7-24-9-17)15(23)14-3-4-18-11-20-14/h2-5,11,13H,6-10H2,1H3/t13-,17+/m1/s1
InChIKeyKWSCTJKVRZPAFI-DYVFJYSZSA-N
XLogP0.74
TPSA90.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone with MolForge

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Related Compounds

N-[[(3aS,6aR)-5-(pyrimidine-4-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
CID 97420566
[(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone
CID 97421356
[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-4-ylmethanone
CID 97421426
[(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 97423213
[(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone
CID 97423222
(3aR,6aS)-5-ethyl-2-(2-methoxyethyl)-1'-(pyrimidine-4-carbonyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one
CID 124831333
{(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(2-isopropylpyrimidin-4-yl)carbonyl]pyrrolidin-3-yl}methanol
CID 70767179
[(3R*,4R*)-1-[(2-isopropyl-4-pyrimidinyl)carbonyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol
CID 72897695
[3-[(Dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
CID 78085614
[4-(Methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]dec-8-YL](4-pyrimidinyl)methanone
CID 91922307
[2-Cyclobutyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](4-pyrimidinyl)methanone
CID 91922324
N-{(3S,4R)-4-[(dimethylamino)methyl]-1-tetrahydro-2H-pyran-4-yltetrahydro-1H-pyrrol-3-yl}-4-pyrimidinecarboxamide
CID 91923198

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone (CID 97423217) is [(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone is Cc1ccnc(OC[C@]23COC[C@H]2CN(C(=O)c2ccncn2)C3)n1.
What is the InChIKey of [(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone?
The InChIKey is KWSCTJKVRZPAFI-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-12-2-5-19-16(21-12)25-10-17-8-22(6-13(17)7-24-9-17)15(23)14-3-4-18-11-20-14/h2-5,11,13H,6-10H2,1H3/t13-,17+/m1/s1.
What are the key properties of [(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone?
[(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone has a molecular weight of 341.37 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 97423217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).