(2Z)-6-[2-(3-chloro-2,4-difluorophenyl)-3-iodophenyl]-2-prop-2-enylidene-1H-pyrimidine

C19H12ClF2IN2 — CID 167216855

IUPAC(2Z)-6-[2-(3-chloro-2,4-difluorophenyl)-3-iodophenyl]-2-prop-2-enylidene-1H-pyrimidine
SMILESC=C/C=C1\N=CC=C(c2cccc(I)c2-c2ccc(F)c(Cl)c2F)N1
InChIInChI=1S/C19H12ClF2IN2/c1-2-4-16-24-10-9-15(25-16)11-5-3-6-14(23)17(11)12-7-8-13(21)18(20)19(12)22/h2-10,25H,1H2/b16-4+
InChIKeyZJXSYTSQKORVRA-AYSLTRBKSA-N
MW468.67 g/mol
LogP5.93
Rot. Bonds3

About (2Z)-6-[2-(3-chloro-2,4-difluorophenyl)-3-iodophenyl]-2-prop-2-enylidene-1H-pyrimidine

(2Z)-6-[2-(3-chloro-2,4-difluorophenyl)-3-iodophenyl]-2-prop-2-enylidene-1H-pyrimidine (PubChem CID 167216855) has the molecular formula C19H12ClF2IN2 and a molecular weight of 468.67 g/mol. Its IUPAC name is (2Z)-6-[2-(3-chloro-2,4-difluorophenyl)-3-iodophenyl]-2-prop-2-enylidene-1H-pyrimidine.

Molecular Properties

Compound Name(2Z)-6-[2-(3-chloro-2,4-difluorophenyl)-3-iodophenyl]-2-prop-2-enylidene-1H-pyrimidine
PubChem CID167216855
Molecular FormulaC19H12ClF2IN2
Molecular Weight468.67 g/mol
Exact Mass467.97
IUPAC Name(2Z)-6-[2-(3-chloro-2,4-difluorophenyl)-3-iodophenyl]-2-prop-2-enylidene-1H-pyrimidine
SMILESC=C/C=C1\N=CC=C(c2cccc(I)c2-c2ccc(F)c(Cl)c2F)N1
InChIInChI=1S/C19H12ClF2IN2/c1-2-4-16-24-10-9-15(25-16)11-5-3-6-14(23)17(11)12-7-8-13(21)18(20)19(12)22/h2-10,25H,1H2/b16-4+
InChIKeyZJXSYTSQKORVRA-AYSLTRBKSA-N
XLogP5.93
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.67
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[2-(3-chloro-2,4-difluorophenyl)-3-iodophenyl]-2-prop-2-enylidene-1H-pyrimidine?
The IUPAC name of (2Z)-6-[2-(3-chloro-2,4-difluorophenyl)-3-iodophenyl]-2-prop-2-enylidene-1H-pyrimidine (CID 167216855) is (2Z)-6-[2-(3-chloro-2,4-difluorophenyl)-3-iodophenyl]-2-prop-2-enylidene-1H-pyrimidine.
What is the SMILES notation for (2Z)-6-[2-(3-chloro-2,4-difluorophenyl)-3-iodophenyl]-2-prop-2-enylidene-1H-pyrimidine?
The canonical SMILES for (2Z)-6-[2-(3-chloro-2,4-difluorophenyl)-3-iodophenyl]-2-prop-2-enylidene-1H-pyrimidine is C=C/C=C1\N=CC=C(c2cccc(I)c2-c2ccc(F)c(Cl)c2F)N1.
What is the InChIKey of (2Z)-6-[2-(3-chloro-2,4-difluorophenyl)-3-iodophenyl]-2-prop-2-enylidene-1H-pyrimidine?
The InChIKey is ZJXSYTSQKORVRA-AYSLTRBKSA-N. The full InChI is InChI=1S/C19H12ClF2IN2/c1-2-4-16-24-10-9-15(25-16)11-5-3-6-14(23)17(11)12-7-8-13(21)18(20)19(12)22/h2-10,25H,1H2/b16-4+.
What are the key properties of (2Z)-6-[2-(3-chloro-2,4-difluorophenyl)-3-iodophenyl]-2-prop-2-enylidene-1H-pyrimidine?
(2Z)-6-[2-(3-chloro-2,4-difluorophenyl)-3-iodophenyl]-2-prop-2-enylidene-1H-pyrimidine has a molecular weight of 468.67 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[2-(3-chloro-2,4-difluorophenyl)-3-iodophenyl]-2-prop-2-enylidene-1H-pyrimidine is sourced from PubChem (CID 167216855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).