2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride

C22H33ClN10O2 — CID 71300638

IUPAC2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride
SMILESCl.Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.[H]/N=C(/N=C(N)N)N(C)C
InChIInChI=1S/C18H21N5O2.C4H11N5.ClH/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19;1-9(2)4(7)8-3(5)6;/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3;1-2H3,(H5,5,6,7,8);1H/t15-;;/m1../s1
InChIKeyQBZIUBASMTZXMT-QCUBGVIVSA-N
MW505.03 g/mol
LogP-0.43
Rot. Bonds3

About 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride

2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride (PubChem CID 71300638) has the molecular formula C22H33ClN10O2 and a molecular weight of 505.03 g/mol. Its IUPAC name is 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride.

Molecular Properties

Compound Name2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride
PubChem CID71300638
Molecular FormulaC22H33ClN10O2
Molecular Weight505.03 g/mol
Exact Mass504.25
IUPAC Name2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride
SMILESCl.Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.[H]/N=C(/N=C(N)N)N(C)C
InChIInChI=1S/C18H21N5O2.C4H11N5.ClH/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19;1-9(2)4(7)8-3(5)6;/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3;1-2H3,(H5,5,6,7,8);1H/t15-;;/m1../s1
InChIKeyQBZIUBASMTZXMT-QCUBGVIVSA-N
XLogP-0.43
TPSA188.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.03
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride?
The IUPAC name of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride (CID 71300638) is 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride.
What is the SMILES notation for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride?
The canonical SMILES for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride is Cl.Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.[H]/N=C(/N=C(N)N)N(C)C.
What is the InChIKey of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride?
The InChIKey is QBZIUBASMTZXMT-QCUBGVIVSA-N. The full InChI is InChI=1S/C18H21N5O2.C4H11N5.ClH/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19;1-9(2)4(7)8-3(5)6;/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3;1-2H3,(H5,5,6,7,8);1H/t15-;;/m1../s1.
What are the key properties of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride?
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride has a molecular weight of 505.03 g/mol, XLogP of -0.43, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride is sourced from PubChem (CID 71300638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).