N,N-bis(cyanomethyl)-2-(ethylamino)pyrimidine-5-sulfonamide

C10H12N6O2S — CID 62163524

IUPACN,N-bis(cyanomethyl)-2-(ethylamino)pyrimidine-5-sulfonamide
SMILESCCNc1ncc(S(=O)(=O)N(CC#N)CC#N)cn1
InChIInChI=1S/C10H12N6O2S/c1-2-13-10-14-7-9(8-15-10)19(17,18)16(5-3-11)6-4-12/h7-8H,2,5-6H2,1H3,(H,13,14,15)
InChIKeyPIWQIJWRGKCXMR-UHFFFAOYSA-N
MW280.31 g/mol
LogP-0.05
Rot. Bonds6

About N,N-bis(cyanomethyl)-2-(ethylamino)pyrimidine-5-sulfonamide

N,N-bis(cyanomethyl)-2-(ethylamino)pyrimidine-5-sulfonamide (PubChem CID 62163524) has the molecular formula C10H12N6O2S and a molecular weight of 280.31 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-2-(ethylamino)pyrimidine-5-sulfonamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-2-(ethylamino)pyrimidine-5-sulfonamide
PubChem CID62163524
Molecular FormulaC10H12N6O2S
Molecular Weight280.31 g/mol
Exact Mass280.07
IUPAC NameN,N-bis(cyanomethyl)-2-(ethylamino)pyrimidine-5-sulfonamide
SMILESCCNc1ncc(S(=O)(=O)N(CC#N)CC#N)cn1
InChIInChI=1S/C10H12N6O2S/c1-2-13-10-14-7-9(8-15-10)19(17,18)16(5-3-11)6-4-12/h7-8H,2,5-6H2,1H3,(H,13,14,15)
InChIKeyPIWQIJWRGKCXMR-UHFFFAOYSA-N
XLogP-0.05
TPSA122.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-2-(ethylamino)pyrimidine-5-sulfonamide?
The IUPAC name of N,N-bis(cyanomethyl)-2-(ethylamino)pyrimidine-5-sulfonamide (CID 62163524) is N,N-bis(cyanomethyl)-2-(ethylamino)pyrimidine-5-sulfonamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-2-(ethylamino)pyrimidine-5-sulfonamide?
The canonical SMILES for N,N-bis(cyanomethyl)-2-(ethylamino)pyrimidine-5-sulfonamide is CCNc1ncc(S(=O)(=O)N(CC#N)CC#N)cn1.
What is the InChIKey of N,N-bis(cyanomethyl)-2-(ethylamino)pyrimidine-5-sulfonamide?
The InChIKey is PIWQIJWRGKCXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2S/c1-2-13-10-14-7-9(8-15-10)19(17,18)16(5-3-11)6-4-12/h7-8H,2,5-6H2,1H3,(H,13,14,15).
What are the key properties of N,N-bis(cyanomethyl)-2-(ethylamino)pyrimidine-5-sulfonamide?
N,N-bis(cyanomethyl)-2-(ethylamino)pyrimidine-5-sulfonamide has a molecular weight of 280.31 g/mol, XLogP of -0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-2-(ethylamino)pyrimidine-5-sulfonamide is sourced from PubChem (CID 62163524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).