(4aS,7aS)-6-(5-methoxypyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C12H18N4O — CID 102683721

IUPAC(4aS,7aS)-6-(5-methoxypyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCOc1cnc(N2C[C@@H]3CCCN[C@@H]3C2)nc1
InChIInChI=1S/C12H18N4O/c1-17-10-5-14-12(15-6-10)16-7-9-3-2-4-13-11(9)8-16/h5-6,9,11,13H,2-4,7-8H2,1H3/t9-,11+/m0/s1
InChIKeyHTVCDHBMJHTCDG-GXSJLCMTSA-N
MW234.30 g/mol
LogP0.67
Rot. Bonds2

About (4aS,7aS)-6-(5-methoxypyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-(5-methoxypyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102683721) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is (4aS,7aS)-6-(5-methoxypyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(5-methoxypyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102683721
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name(4aS,7aS)-6-(5-methoxypyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCOc1cnc(N2C[C@@H]3CCCN[C@@H]3C2)nc1
InChIInChI=1S/C12H18N4O/c1-17-10-5-14-12(15-6-10)16-7-9-3-2-4-13-11(9)8-16/h5-6,9,11,13H,2-4,7-8H2,1H3/t9-,11+/m0/s1
InChIKeyHTVCDHBMJHTCDG-GXSJLCMTSA-N
XLogP0.67
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,7aS)-6-(5-methoxypyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

US11613531, Example 7
CID 168058912
US11613531, Example 198
CID 168058945
rel-(3R,4S)-4-isopropyl-1-(5-methoxy-2-pyrimidinyl)-3-pyrrolidinamine dihydrochloride
CID 72851266
5-(difluoromethoxy)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidine
CID 166704946
5-(difluoromethoxy)-2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]pyrimidine
CID 168121602
(3aR)-1-[5-(difluoromethoxy)pyrimidin-2-yl]-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 170208406
5-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine
CID 114600388
1-(5-fluoropyrimidin-4-yl)-6-(5-methoxypyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
CID 177670367
4,4,4-trifluoro-1-[6-(5-methoxypyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]butan-1-one
CID 177804599
5-Methoxy-4-(3-methylpiperazin-1-yl)pyrimidine
CID 15020545
1-(5-Methoxy-4-pyrimidinyl)-2-methylpiperazine
CID 19081474
5-Methoxy-2-(piperazin-1-YL)pyrimidine
CID 21481058

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(5-methoxypyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(5-methoxypyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102683721) is (4aS,7aS)-6-(5-methoxypyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(5-methoxypyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(5-methoxypyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is COc1cnc(N2C[C@@H]3CCCN[C@@H]3C2)nc1.
What is the InChIKey of (4aS,7aS)-6-(5-methoxypyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is HTVCDHBMJHTCDG-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H18N4O/c1-17-10-5-14-12(15-6-10)16-7-9-3-2-4-13-11(9)8-16/h5-6,9,11,13H,2-4,7-8H2,1H3/t9-,11+/m0/s1.
What are the key properties of (4aS,7aS)-6-(5-methoxypyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(5-methoxypyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 234.30 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(5-methoxypyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102683721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).