1-[2-(propylamino)pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C14H21N5O — CID 103198671

IUPAC1-[2-(propylamino)pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCCNc1nccc(N2CCCC3C(=O)NCC32)n1
InChIInChI=1S/C14H21N5O/c1-2-6-15-14-16-7-5-12(18-14)19-8-3-4-10-11(19)9-17-13(10)20/h5,7,10-11H,2-4,6,8-9H2,1H3,(H,17,20)(H,15,16,18)
InChIKeyQBALHNJMWQBSDF-UHFFFAOYSA-N
MW275.36 g/mol
LogP1.01
Rot. Bonds4

About 1-[2-(propylamino)pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-[2-(propylamino)pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103198671) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 1-[2-(propylamino)pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-[2-(propylamino)pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103198671
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name1-[2-(propylamino)pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCCNc1nccc(N2CCCC3C(=O)NCC32)n1
InChIInChI=1S/C14H21N5O/c1-2-6-15-14-16-7-5-12(18-14)19-8-3-4-10-11(19)9-17-13(10)20/h5,7,10-11H,2-4,6,8-9H2,1H3,(H,17,20)(H,15,16,18)
InChIKeyQBALHNJMWQBSDF-UHFFFAOYSA-N
XLogP1.01
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(ethylamino)-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198668
4-(2-methylazepan-1-yl)-N-propylpyrimidin-2-amine
CID 80835435
1-[2-(ethylamino)-4-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198642
(4aR,7aS)-1-(5-bromo-6-methyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 100684320
1-[2-ethyl-6-(methylamino)pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198613
1-(6-hydrazinyl-2-propylpyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198752
1-(6-hydrazinyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198753
1-[4-[(1S)-1-aminoethyl]-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196421
ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylate
CID 103269869
4-(4-methoxypiperidin-1-yl)-N-propylpyrimidin-2-amine
CID 80784615
1-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198673
4-(4,4-dimethylazepan-1-yl)-N-propylpyrimidin-2-amine
CID 80843521

Frequently Asked Questions

What is the IUPAC name of 1-[2-(propylamino)pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-[2-(propylamino)pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103198671) is 1-[2-(propylamino)pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-[2-(propylamino)pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-[2-(propylamino)pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is CCCNc1nccc(N2CCCC3C(=O)NCC32)n1.
What is the InChIKey of 1-[2-(propylamino)pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is QBALHNJMWQBSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O/c1-2-6-15-14-16-7-5-12(18-14)19-8-3-4-10-11(19)9-17-13(10)20/h5,7,10-11H,2-4,6,8-9H2,1H3,(H,17,20)(H,15,16,18).
What are the key properties of 1-[2-(propylamino)pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-[2-(propylamino)pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 275.36 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(propylamino)pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103198671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).