4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-amino-1H-pyrimidin-6-one

C10H15N5O — CID 136730851

IUPAC4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-amino-1H-pyrimidin-6-one
SMILESNc1c(N2C[C@H]3CNC[C@H]3C2)nc[nH]c1=O
InChIInChI=1S/C10H15N5O/c11-8-9(13-5-14-10(8)16)15-3-6-1-12-2-7(6)4-15/h5-7,12H,1-4,11H2,(H,13,14,16)/t6-,7+
InChIKeyKNYHTYCCTWTECW-KNVOCYPGSA-N
MW221.26 g/mol
LogP-0.99
Rot. Bonds1

About 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-amino-1H-pyrimidin-6-one

4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-amino-1H-pyrimidin-6-one (PubChem CID 136730851) has the molecular formula C10H15N5O and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-amino-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-amino-1H-pyrimidin-6-one
PubChem CID136730851
Molecular FormulaC10H15N5O
Molecular Weight221.26 g/mol
Exact Mass221.13
IUPAC Name4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-amino-1H-pyrimidin-6-one
SMILESNc1c(N2C[C@H]3CNC[C@H]3C2)nc[nH]c1=O
InChIInChI=1S/C10H15N5O/c11-8-9(13-5-14-10(8)16)15-3-6-1-12-2-7(6)4-15/h5-7,12H,1-4,11H2,(H,13,14,16)/t6-,7+
InChIKeyKNYHTYCCTWTECW-KNVOCYPGSA-N
XLogP-0.99
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-amino-1H-pyrimidin-6-one with MolForge

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Related Compounds

5-amino-4-(3-amino-4-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136677204
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-1H-pyrimidin-6-one
CID 136730852
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-bromo-1H-pyrimidin-6-one
CID 136730853
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-iodo-1H-pyrimidin-6-one
CID 136730855
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1H-pyrimidin-6-one
CID 136730856
4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1H-pyrimidin-6-one
CID 136900916
4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5-bromo-1H-pyrimidin-6-one
CID 136900917
4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136900920
4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136900921
4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5-amino-1H-pyrimidin-6-one
CID 136900922
5-amino-4-[(1-ethylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136974107
5-amino-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136974123

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-amino-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-amino-1H-pyrimidin-6-one (CID 136730851) is 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-amino-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-amino-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-amino-1H-pyrimidin-6-one is Nc1c(N2C[C@H]3CNC[C@H]3C2)nc[nH]c1=O.
What is the InChIKey of 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-amino-1H-pyrimidin-6-one?
The InChIKey is KNYHTYCCTWTECW-KNVOCYPGSA-N. The full InChI is InChI=1S/C10H15N5O/c11-8-9(13-5-14-10(8)16)15-3-6-1-12-2-7(6)4-15/h5-7,12H,1-4,11H2,(H,13,14,16)/t6-,7+.
What are the key properties of 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-amino-1H-pyrimidin-6-one?
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-amino-1H-pyrimidin-6-one has a molecular weight of 221.26 g/mol, XLogP of -0.99, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-amino-1H-pyrimidin-6-one is sourced from PubChem (CID 136730851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).