4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methoxy-1H-pyrimidin-6-one

C12H18N4O2 — CID 136899049

IUPAC4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N2C[C@@H]3CCCN[C@@H]3C2)nc[nH]c1=O
InChIInChI=1S/C12H18N4O2/c1-18-10-11(14-7-15-12(10)17)16-5-8-3-2-4-13-9(8)6-16/h7-9,13H,2-6H2,1H3,(H,14,15,17)/t8-,9+/m0/s1
InChIKeyARCUBKFUUXKAIS-DTWKUNHWSA-N
MW250.30 g/mol
LogP-0.03
Rot. Bonds2

About 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methoxy-1H-pyrimidin-6-one

4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136899049) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136899049
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N2C[C@@H]3CCCN[C@@H]3C2)nc[nH]c1=O
InChIInChI=1S/C12H18N4O2/c1-18-10-11(14-7-15-12(10)17)16-5-8-3-2-4-13-9(8)6-16/h7-9,13H,2-6H2,1H3,(H,14,15,17)/t8-,9+/m0/s1
InChIKeyARCUBKFUUXKAIS-DTWKUNHWSA-N
XLogP-0.03
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methoxy-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-amino-1-cyclopentylethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136672016
4-(3-amino-4-methylpyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136677201
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136687969
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 136687980
5-methoxy-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731507
4-[(3,3-dimethylpiperidin-2-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136733812
5-methoxy-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780973
4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136780980
5-methoxy-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780988
4-[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136780996
4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136781005
5-methoxy-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781015

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methoxy-1H-pyrimidin-6-one (CID 136899049) is 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methoxy-1H-pyrimidin-6-one is COc1c(N2C[C@@H]3CCCN[C@@H]3C2)nc[nH]c1=O.
What is the InChIKey of 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is ARCUBKFUUXKAIS-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-18-10-11(14-7-15-12(10)17)16-5-8-3-2-4-13-9(8)6-16/h7-9,13H,2-6H2,1H3,(H,14,15,17)/t8-,9+/m0/s1.
What are the key properties of 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methoxy-1H-pyrimidin-6-one?
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 250.30 g/mol, XLogP of -0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136899049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).