(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine

C18H23N5O3 — CID 97423381

IUPAC(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
SMILESCOc1cc(N2CC[C@H]3OCC[C@@]3(COc3nccc(C)n3)C2)ncn1
InChIInChI=1S/C18H23N5O3/c1-13-3-6-19-17(22-13)26-11-18-5-8-25-14(18)4-7-23(10-18)15-9-16(24-2)21-12-20-15/h3,6,9,12,14H,4-5,7-8,10-11H2,1-2H3/t14-,18+/m1/s1
InChIKeyIVFZKFYPQINHNV-KDOFPFPSSA-N
MW357.41 g/mol
LogP1.65
Rot. Bonds5

About (3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine

(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine (PubChem CID 97423381) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine.

Molecular Properties

Compound Name(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
PubChem CID97423381
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
SMILESCOc1cc(N2CC[C@H]3OCC[C@@]3(COc3nccc(C)n3)C2)ncn1
InChIInChI=1S/C18H23N5O3/c1-13-3-6-19-17(22-13)26-11-18-5-8-25-14(18)4-7-23(10-18)15-9-16(24-2)21-12-20-15/h3,6,9,12,14H,4-5,7-8,10-11H2,1-2H3/t14-,18+/m1/s1
InChIKeyIVFZKFYPQINHNV-KDOFPFPSSA-N
XLogP1.65
TPSA82.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The IUPAC name of (3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine (CID 97423381) is (3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine.
What is the SMILES notation for (3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The canonical SMILES for (3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine is COc1cc(N2CC[C@H]3OCC[C@@]3(COc3nccc(C)n3)C2)ncn1.
What is the InChIKey of (3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The InChIKey is IVFZKFYPQINHNV-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-13-3-6-19-17(22-13)26-11-18-5-8-25-14(18)4-7-23(10-18)15-9-16(24-2)21-12-20-15/h3,6,9,12,14H,4-5,7-8,10-11H2,1-2H3/t14-,18+/m1/s1.
What are the key properties of (3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine has a molecular weight of 357.41 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine is sourced from PubChem (CID 97423381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).