2-[4-[5-(2-methyliodanuidylethynyl)pyrimidin-2-yl]pyrazol-1-yl]ethylphosphane

C12H13IN4P- — CID 176556462

IUPAC2-[4-[5-(2-methyliodanuidylethynyl)pyrimidin-2-yl]pyrazol-1-yl]ethylphosphane
SMILESC[I-]C#Cc1cnc(-c2cnn(CCP)c2)nc1
InChIInChI=1S/C12H13IN4P/c1-13-3-2-10-6-14-12(15-7-10)11-8-16-17(9-11)4-5-18/h6-9H,4-5,18H2,1H3/q-1
InChIKeyXWWGBOYZRWDESQ-UHFFFAOYSA-N
MW371.14 g/mol
LogP-1.76
Rot. Bonds3

About 2-[4-[5-(2-methyliodanuidylethynyl)pyrimidin-2-yl]pyrazol-1-yl]ethylphosphane

2-[4-[5-(2-methyliodanuidylethynyl)pyrimidin-2-yl]pyrazol-1-yl]ethylphosphane (PubChem CID 176556462) has the molecular formula C12H13IN4P- and a molecular weight of 371.14 g/mol. Its IUPAC name is 2-[4-[5-(2-methyliodanuidylethynyl)pyrimidin-2-yl]pyrazol-1-yl]ethylphosphane.

Molecular Properties

Compound Name2-[4-[5-(2-methyliodanuidylethynyl)pyrimidin-2-yl]pyrazol-1-yl]ethylphosphane
PubChem CID176556462
Molecular FormulaC12H13IN4P-
Molecular Weight371.14 g/mol
Exact Mass370.99
IUPAC Name2-[4-[5-(2-methyliodanuidylethynyl)pyrimidin-2-yl]pyrazol-1-yl]ethylphosphane
SMILESC[I-]C#Cc1cnc(-c2cnn(CCP)c2)nc1
InChIInChI=1S/C12H13IN4P/c1-13-3-2-10-6-14-12(15-7-10)11-8-16-17(9-11)4-5-18/h6-9H,4-5,18H2,1H3/q-1
InChIKeyXWWGBOYZRWDESQ-UHFFFAOYSA-N
XLogP-1.76
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.14
LogP ≤ 5-1.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-4-[5-[2-[2-[1-(3-fluoropropyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine
CID 178066059
5-iodo-2-(1-propylpyrazol-4-yl)pyrimidin-4-amine
CID 103573052
5-bromo-2-(1-ethylpyrazol-4-yl)pyrimidin-4-amine
CID 103570563
4,6-dichloro-5-propan-2-yl-2-(1-propylpyrazol-4-yl)pyrimidine
CID 103572455
4,6-dichloro-5-fluoro-2-(1-propylpyrazol-4-yl)pyrimidine
CID 103572472
N'-[2-[[5-[2-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-[3-methoxy-2-(methylamino)propyl]amino]ethyl]-N-[(methylideneamino)methylidene]methanimidamide
CID 176556465
1-propyl-4-(1H-pyrazol-4-yl)pyrazole
CID 131201406
4-(4-ethoxyphenyl)-1-prop-2-ynylpyrazole
CID 97034177
1-(3-chloropropyl)-4-(4-methoxyphenyl)pyrazole
CID 22715717
2-methyl-N-[[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]methyl]propan-1-amine
CID 65197740
5-(1-but-3-ynylpyrazol-4-yl)-7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidine
CID 71523168
1-(3-chloropropyl)pyrazole-4-carbaldehyde
CID 54594067

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(2-methyliodanuidylethynyl)pyrimidin-2-yl]pyrazol-1-yl]ethylphosphane?
The IUPAC name of 2-[4-[5-(2-methyliodanuidylethynyl)pyrimidin-2-yl]pyrazol-1-yl]ethylphosphane (CID 176556462) is 2-[4-[5-(2-methyliodanuidylethynyl)pyrimidin-2-yl]pyrazol-1-yl]ethylphosphane.
What is the SMILES notation for 2-[4-[5-(2-methyliodanuidylethynyl)pyrimidin-2-yl]pyrazol-1-yl]ethylphosphane?
The canonical SMILES for 2-[4-[5-(2-methyliodanuidylethynyl)pyrimidin-2-yl]pyrazol-1-yl]ethylphosphane is C[I-]C#Cc1cnc(-c2cnn(CCP)c2)nc1.
What is the InChIKey of 2-[4-[5-(2-methyliodanuidylethynyl)pyrimidin-2-yl]pyrazol-1-yl]ethylphosphane?
The InChIKey is XWWGBOYZRWDESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4P/c1-13-3-2-10-6-14-12(15-7-10)11-8-16-17(9-11)4-5-18/h6-9H,4-5,18H2,1H3/q-1.
What are the key properties of 2-[4-[5-(2-methyliodanuidylethynyl)pyrimidin-2-yl]pyrazol-1-yl]ethylphosphane?
2-[4-[5-(2-methyliodanuidylethynyl)pyrimidin-2-yl]pyrazol-1-yl]ethylphosphane has a molecular weight of 371.14 g/mol, XLogP of -1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(2-methyliodanuidylethynyl)pyrimidin-2-yl]pyrazol-1-yl]ethylphosphane is sourced from PubChem (CID 176556462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).