3-[2-amino-3-[[6-(ethylideneamino)-5-methyl-2-oxo-1H-pyrimidin-4-yl]-methylamino]-2-hydroxy-4-methylpiperidin-1-yl]-3-oxopropanenitrile

C17H25N7O3 — CID 91018726

About 3-[2-amino-3-[[6-(ethylideneamino)-5-methyl-2-oxo-1H-pyrimidin-4-yl]-methylamino]-2-hydroxy-4-methylpiperidin-1-yl]-3-oxopropanenitrile

3-[2-amino-3-[[6-(ethylideneamino)-5-methyl-2-oxo-1H-pyrimidin-4-yl]-methylamino]-2-hydroxy-4-methylpiperidin-1-yl]-3-oxopropanenitrile (PubChem CID 91018726) has the molecular formula C17H25N7O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[2-amino-3-[[6-(ethylideneamino)-5-methyl-2-oxo-1H-pyrimidin-4-yl]-methylamino]-2-hydroxy-4-methylpiperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[2-amino-3-[[6-(ethylideneamino)-5-methyl-2-oxo-1H-pyrimidin-4-yl]-methylamino]-2-hydroxy-4-methylpiperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 91018726
• Molecular Formula: C17H25N7O3
• Molecular Weight: 375.43 g/mol
• Exact Mass: 375.20
• IUPAC Name: 3-[2-amino-3-[[6-(ethylideneamino)-5-methyl-2-oxo-1H-pyrimidin-4-yl]-methylamino]-2-hydroxy-4-methylpiperidin-1-yl]-3-oxopropanenitrile
• SMILES: CC=Nc1[nH]c(=O)nc(N(C)C2C(C)CCN(C(=O)CC#N)C2(N)O)c1C
• InChI: InChI=1S/C17H25N7O3/c1-5-20-14-11(3)15(22-16(26)21-14)23(4)13-10(2)7-9-24(17(13,19)27)12(25)6-8-18/h5,10,13,27H,6-7,9,19H2,1-4H3,(H,21,22,26)
• InChIKey: OBNFPMLSFYPYFB-UHFFFAOYSA-N
• XLogP: -0.01
• TPSA: 151.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.43
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-3-[[6-(ethylideneamino)-5-methyl-2-oxo-1H-pyrimidin-4-yl]-methylamino]-2-hydroxy-4-methylpiperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[2-amino-3-[[6-(ethylideneamino)-5-methyl-2-oxo-1H-pyrimidin-4-yl]-methylamino]-2-hydroxy-4-methylpiperidin-1-yl]-3-oxopropanenitrile (CID 91018726) is 3-[2-amino-3-[[6-(ethylideneamino)-5-methyl-2-oxo-1H-pyrimidin-4-yl]-methylamino]-2-hydroxy-4-methylpiperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[2-amino-3-[[6-(ethylideneamino)-5-methyl-2-oxo-1H-pyrimidin-4-yl]-methylamino]-2-hydroxy-4-methylpiperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[2-amino-3-[[6-(ethylideneamino)-5-methyl-2-oxo-1H-pyrimidin-4-yl]-methylamino]-2-hydroxy-4-methylpiperidin-1-yl]-3-oxopropanenitrile is CC=Nc1[nH]c(=O)nc(N(C)C2C(C)CCN(C(=O)CC#N)C2(N)O)c1C.

What is the InChIKey of 3-[2-amino-3-[[6-(ethylideneamino)-5-methyl-2-oxo-1H-pyrimidin-4-yl]-methylamino]-2-hydroxy-4-methylpiperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is OBNFPMLSFYPYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O3/c1-5-20-14-11(3)15(22-16(26)21-14)23(4)13-10(2)7-9-24(17(13,19)27)12(25)6-8-18/h5,10,13,27H,6-7,9,19H2,1-4H3,(H,21,22,26).

What are the key properties of 3-[2-amino-3-[[6-(ethylideneamino)-5-methyl-2-oxo-1H-pyrimidin-4-yl]-methylamino]-2-hydroxy-4-methylpiperidin-1-yl]-3-oxopropanenitrile?

3-[2-amino-3-[[6-(ethylideneamino)-5-methyl-2-oxo-1H-pyrimidin-4-yl]-methylamino]-2-hydroxy-4-methylpiperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 375.43 g/mol, XLogP of -0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-3-[[6-(ethylideneamino)-5-methyl-2-oxo-1H-pyrimidin-4-yl]-methylamino]-2-hydroxy-4-methylpiperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 91018726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).