6-[2-(1-iodoethoxy)ethenyl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine

C19H20IN5O — CID 175320820

IUPAC6-[2-(1-iodoethoxy)ethenyl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine
SMILESCC(I)OC=Cc1cc(NCc2ccc(-c3cnn(C)c3)cc2)ncn1
InChIInChI=1S/C19H20IN5O/c1-14(20)26-8-7-18-9-19(23-13-22-18)21-10-15-3-5-16(6-4-15)17-11-24-25(2)12-17/h3-9,11-14H,10H2,1-2H3,(H,21,22,23)
InChIKeyPAOREKMLISQZRT-UHFFFAOYSA-N
MW461.31 g/mol
LogP4.26
Rot. Bonds7

About 6-[2-(1-iodoethoxy)ethenyl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine

6-[2-(1-iodoethoxy)ethenyl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 175320820) has the molecular formula C19H20IN5O and a molecular weight of 461.31 g/mol. Its IUPAC name is 6-[2-(1-iodoethoxy)ethenyl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-(1-iodoethoxy)ethenyl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine
PubChem CID175320820
Molecular FormulaC19H20IN5O
Molecular Weight461.31 g/mol
Exact Mass461.07
IUPAC Name6-[2-(1-iodoethoxy)ethenyl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine
SMILESCC(I)OC=Cc1cc(NCc2ccc(-c3cnn(C)c3)cc2)ncn1
InChIInChI=1S/C19H20IN5O/c1-14(20)26-8-7-18-9-19(23-13-22-18)21-10-15-3-5-16(6-4-15)17-11-24-25(2)12-17/h3-9,11-14H,10H2,1-2H3,(H,21,22,23)
InChIKeyPAOREKMLISQZRT-UHFFFAOYSA-N
XLogP4.26
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-iodoethoxy)ethenyl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 6-[2-(1-iodoethoxy)ethenyl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine (CID 175320820) is 6-[2-(1-iodoethoxy)ethenyl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[2-(1-iodoethoxy)ethenyl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 6-[2-(1-iodoethoxy)ethenyl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine is CC(I)OC=Cc1cc(NCc2ccc(-c3cnn(C)c3)cc2)ncn1.
What is the InChIKey of 6-[2-(1-iodoethoxy)ethenyl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine?
The InChIKey is PAOREKMLISQZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20IN5O/c1-14(20)26-8-7-18-9-19(23-13-22-18)21-10-15-3-5-16(6-4-15)17-11-24-25(2)12-17/h3-9,11-14H,10H2,1-2H3,(H,21,22,23).
What are the key properties of 6-[2-(1-iodoethoxy)ethenyl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine?
6-[2-(1-iodoethoxy)ethenyl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 461.31 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-iodoethoxy)ethenyl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 175320820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).