2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-ethenyl-2-pyrrolidin-1-ylpyrimidine

C19H32N5O2P — CID 176680723

IUPAC2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-ethenyl-2-pyrrolidin-1-ylpyrimidine
SMILESC=Cc1ccnc(N2CCCC2)n1.CC(C)N(C(C)C)P(O)OCCC#N
InChIInChI=1S/C10H13N3.C9H19N2O2P/c1-2-9-5-6-11-10(12-9)13-7-3-4-8-13;1-8(2)11(9(3)4)14(12)13-7-5-6-10/h2,5-6H,1,3-4,7-8H2;8-9,12H,5,7H2,1-4H3
InChIKeyQVCGNDYTLBSPGE-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.97
Rot. Bonds8

About 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-ethenyl-2-pyrrolidin-1-ylpyrimidine

2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-ethenyl-2-pyrrolidin-1-ylpyrimidine (PubChem CID 176680723) has the molecular formula C19H32N5O2P and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-ethenyl-2-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-ethenyl-2-pyrrolidin-1-ylpyrimidine
PubChem CID176680723
Molecular FormulaC19H32N5O2P
Molecular Weight393.47 g/mol
Exact Mass393.23
IUPAC Name2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-ethenyl-2-pyrrolidin-1-ylpyrimidine
SMILESC=Cc1ccnc(N2CCCC2)n1.CC(C)N(C(C)C)P(O)OCCC#N
InChIInChI=1S/C10H13N3.C9H19N2O2P/c1-2-9-5-6-11-10(12-9)13-7-3-4-8-13;1-8(2)11(9(3)4)14(12)13-7-5-6-10/h2,5-6H,1,3-4,7-8H2;8-9,12H,5,7H2,1-4H3
InChIKeyQVCGNDYTLBSPGE-UHFFFAOYSA-N
XLogP3.97
TPSA85.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-ethenyl-2-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-ethenyl-2-pyrrolidin-1-ylpyrimidine (CID 176680723) is 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-ethenyl-2-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-ethenyl-2-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-ethenyl-2-pyrrolidin-1-ylpyrimidine is C=Cc1ccnc(N2CCCC2)n1.CC(C)N(C(C)C)P(O)OCCC#N.
What is the InChIKey of 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-ethenyl-2-pyrrolidin-1-ylpyrimidine?
The InChIKey is QVCGNDYTLBSPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3.C9H19N2O2P/c1-2-9-5-6-11-10(12-9)13-7-3-4-8-13;1-8(2)11(9(3)4)14(12)13-7-5-6-10/h2,5-6H,1,3-4,7-8H2;8-9,12H,5,7H2,1-4H3.
What are the key properties of 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-ethenyl-2-pyrrolidin-1-ylpyrimidine?
2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-ethenyl-2-pyrrolidin-1-ylpyrimidine has a molecular weight of 393.47 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-ethenyl-2-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 176680723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).