[4-amino-5-methanimidoyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidin-2-yl] methanesulfinate

C18H24N6O2S — CID 146187733

IUPAC[4-amino-5-methanimidoyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidin-2-yl] methanesulfinate
SMILES[H]/N=C/c1c(N)nc(OS(C)=O)nc1NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C18H24N6O2S/c1-27(25)26-18-22-16(20)15(10-19)17(23-18)21-11-13-4-6-14(7-5-13)12-24-8-2-3-9-24/h4-7,10,19H,2-3,8-9,11-12H2,1H3,(H3,20,21,22,23)/b19-10+
InChIKeyQPCNRMTZVADSDD-VXLYETTFSA-N
MW388.50 g/mol
LogP1.94
Rot. Bonds8

About [4-amino-5-methanimidoyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidin-2-yl] methanesulfinate

[4-amino-5-methanimidoyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidin-2-yl] methanesulfinate (PubChem CID 146187733) has the molecular formula C18H24N6O2S and a molecular weight of 388.50 g/mol. Its IUPAC name is [4-amino-5-methanimidoyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidin-2-yl] methanesulfinate.

Molecular Properties

Compound Name[4-amino-5-methanimidoyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidin-2-yl] methanesulfinate
PubChem CID146187733
Molecular FormulaC18H24N6O2S
Molecular Weight388.50 g/mol
Exact Mass388.17
IUPAC Name[4-amino-5-methanimidoyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidin-2-yl] methanesulfinate
SMILES[H]/N=C/c1c(N)nc(OS(C)=O)nc1NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C18H24N6O2S/c1-27(25)26-18-22-16(20)15(10-19)17(23-18)21-11-13-4-6-14(7-5-13)12-24-8-2-3-9-24/h4-7,10,19H,2-3,8-9,11-12H2,1H3,(H3,20,21,22,23)/b19-10+
InChIKeyQPCNRMTZVADSDD-VXLYETTFSA-N
XLogP1.94
TPSA117.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 [4-amino-5-methanimidoyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidin-2-yl] methanesulfinate?
The IUPAC name of [4-amino-5-methanimidoyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidin-2-yl] methanesulfinate (CID 146187733) is [4-amino-5-methanimidoyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidin-2-yl] methanesulfinate.
What is the SMILES notation for [4-amino-5-methanimidoyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidin-2-yl] methanesulfinate?
The canonical SMILES for [4-amino-5-methanimidoyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidin-2-yl] methanesulfinate is [H]/N=C/c1c(N)nc(OS(C)=O)nc1NCc1ccc(CN2CCCC2)cc1.
What is the InChIKey of [4-amino-5-methanimidoyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidin-2-yl] methanesulfinate?
The InChIKey is QPCNRMTZVADSDD-VXLYETTFSA-N. The full InChI is InChI=1S/C18H24N6O2S/c1-27(25)26-18-22-16(20)15(10-19)17(23-18)21-11-13-4-6-14(7-5-13)12-24-8-2-3-9-24/h4-7,10,19H,2-3,8-9,11-12H2,1H3,(H3,20,21,22,23)/b19-10+.
What are the key properties of [4-amino-5-methanimidoyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidin-2-yl] methanesulfinate?
[4-amino-5-methanimidoyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidin-2-yl] methanesulfinate has a molecular weight of 388.50 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-5-methanimidoyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidin-2-yl] methanesulfinate is sourced from PubChem (CID 146187733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).