3-(3-hydroxypyrrolidin-1-yl)-6-[2-[[1-imino-3-(methylamino)propan-2-ylidene]amino]pyrimidin-4-yl]pyridine-2-carbonitrile

C18H20N8O — CID 123686328

IUPAC3-(3-hydroxypyrrolidin-1-yl)-6-[2-[[1-imino-3-(methylamino)propan-2-ylidene]amino]pyrimidin-4-yl]pyridine-2-carbonitrile
SMILES[H]/N=C/C(CNC)=Nc1nccc(-c2ccc(N3CCC(O)C3)c(C#N)n2)n1
InChIInChI=1S/C18H20N8O/c1-21-10-12(8-19)23-18-22-6-4-15(25-18)14-2-3-17(16(9-20)24-14)26-7-5-13(27)11-26/h2-4,6,8,13,19,21,27H,5,7,10-11H2,1H3/b19-8+,23-12?
InChIKeyFHPIDVYRTZGBMS-HJPFTABZSA-N
MW364.41 g/mol
LogP0.92
Rot. Bonds6

About 3-(3-hydroxypyrrolidin-1-yl)-6-[2-[[1-imino-3-(methylamino)propan-2-ylidene]amino]pyrimidin-4-yl]pyridine-2-carbonitrile

3-(3-hydroxypyrrolidin-1-yl)-6-[2-[[1-imino-3-(methylamino)propan-2-ylidene]amino]pyrimidin-4-yl]pyridine-2-carbonitrile (PubChem CID 123686328) has the molecular formula C18H20N8O and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-(3-hydroxypyrrolidin-1-yl)-6-[2-[[1-imino-3-(methylamino)propan-2-ylidene]amino]pyrimidin-4-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(3-hydroxypyrrolidin-1-yl)-6-[2-[[1-imino-3-(methylamino)propan-2-ylidene]amino]pyrimidin-4-yl]pyridine-2-carbonitrile
PubChem CID123686328
Molecular FormulaC18H20N8O
Molecular Weight364.41 g/mol
Exact Mass364.18
IUPAC Name3-(3-hydroxypyrrolidin-1-yl)-6-[2-[[1-imino-3-(methylamino)propan-2-ylidene]amino]pyrimidin-4-yl]pyridine-2-carbonitrile
SMILES[H]/N=C/C(CNC)=Nc1nccc(-c2ccc(N3CCC(O)C3)c(C#N)n2)n1
InChIInChI=1S/C18H20N8O/c1-21-10-12(8-19)23-18-22-6-4-15(25-18)14-2-3-17(16(9-20)24-14)26-7-5-13(27)11-26/h2-4,6,8,13,19,21,27H,5,7,10-11H2,1H3/b19-8+,23-12?
InChIKeyFHPIDVYRTZGBMS-HJPFTABZSA-N
XLogP0.92
TPSA134.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypyrrolidin-1-yl)-6-[2-[[1-imino-3-(methylamino)propan-2-ylidene]amino]pyrimidin-4-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-(3-hydroxypyrrolidin-1-yl)-6-[2-[[1-imino-3-(methylamino)propan-2-ylidene]amino]pyrimidin-4-yl]pyridine-2-carbonitrile (CID 123686328) is 3-(3-hydroxypyrrolidin-1-yl)-6-[2-[[1-imino-3-(methylamino)propan-2-ylidene]amino]pyrimidin-4-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-(3-hydroxypyrrolidin-1-yl)-6-[2-[[1-imino-3-(methylamino)propan-2-ylidene]amino]pyrimidin-4-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-(3-hydroxypyrrolidin-1-yl)-6-[2-[[1-imino-3-(methylamino)propan-2-ylidene]amino]pyrimidin-4-yl]pyridine-2-carbonitrile is [H]/N=C/C(CNC)=Nc1nccc(-c2ccc(N3CCC(O)C3)c(C#N)n2)n1.
What is the InChIKey of 3-(3-hydroxypyrrolidin-1-yl)-6-[2-[[1-imino-3-(methylamino)propan-2-ylidene]amino]pyrimidin-4-yl]pyridine-2-carbonitrile?
The InChIKey is FHPIDVYRTZGBMS-HJPFTABZSA-N. The full InChI is InChI=1S/C18H20N8O/c1-21-10-12(8-19)23-18-22-6-4-15(25-18)14-2-3-17(16(9-20)24-14)26-7-5-13(27)11-26/h2-4,6,8,13,19,21,27H,5,7,10-11H2,1H3/b19-8+,23-12?.
What are the key properties of 3-(3-hydroxypyrrolidin-1-yl)-6-[2-[[1-imino-3-(methylamino)propan-2-ylidene]amino]pyrimidin-4-yl]pyridine-2-carbonitrile?
3-(3-hydroxypyrrolidin-1-yl)-6-[2-[[1-imino-3-(methylamino)propan-2-ylidene]amino]pyrimidin-4-yl]pyridine-2-carbonitrile has a molecular weight of 364.41 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypyrrolidin-1-yl)-6-[2-[[1-imino-3-(methylamino)propan-2-ylidene]amino]pyrimidin-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 123686328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).