2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine

C15H11ClIN3S — CID 79422021

IUPAC2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine
SMILESCNc1nc(-c2cc(Cl)cs2)nc(-c2ccccc2)c1I
InChIInChI=1S/C15H11ClIN3S/c1-18-15-12(17)13(9-5-3-2-4-6-9)19-14(20-15)11-7-10(16)8-21-11/h2-8H,1H3,(H,18,19,20)
InChIKeyBPZOHKILUCGOAM-UHFFFAOYSA-N
MW427.70 g/mol
LogP5.17
Rot. Bonds3

About 2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine

2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine (PubChem CID 79422021) has the molecular formula C15H11ClIN3S and a molecular weight of 427.70 g/mol. Its IUPAC name is 2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine
PubChem CID79422021
Molecular FormulaC15H11ClIN3S
Molecular Weight427.70 g/mol
Exact Mass426.94
IUPAC Name2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine
SMILESCNc1nc(-c2cc(Cl)cs2)nc(-c2ccccc2)c1I
InChIInChI=1S/C15H11ClIN3S/c1-18-15-12(17)13(9-5-3-2-4-6-9)19-14(20-15)11-7-10(16)8-21-11/h2-8H,1H3,(H,18,19,20)
InChIKeyBPZOHKILUCGOAM-UHFFFAOYSA-N
XLogP5.17
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.70
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-{[(5-Chlorothiophen-3-yl)methyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 11617435
2-(2-chlorophenyl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 3233331
5-(2-chlorophenyl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 3233370
2-(2-chlorophenyl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 3235233
N-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-amine
CID 35245378
5-(4-Chlorophenyl)-6-thiophen-2-ylethynylpyrimidin-4-ylamine
CID 44423515
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456567
2-(Methylamino)-4-phenyl-6-thiophen-3-ylpyrimidine-5-carbonitrile
CID 166629417
6-chloro-2-thiophen-2-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine
CID 11235577
N''-{6-chloro-2-[(E)-2-(2-thienyl)quinazolin-4-yl]-N,N-dimethylpropane-1,3-diamine}
CID 121459821
N-benzyl-6-{[(4-chlorophenyl)sulfanyl]methyl}-2-methyl-4-pyrimidinamine
CID 1479455
N''-{6-chloro-2-[(E)-2-(2-thienyl)vinyl]quinazolin-4-yl}-N,N-diethylpropane-1,3-diamine
CID 121453077

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine?
The IUPAC name of 2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine (CID 79422021) is 2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine.
What is the SMILES notation for 2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine?
The canonical SMILES for 2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine is CNc1nc(-c2cc(Cl)cs2)nc(-c2ccccc2)c1I.
What is the InChIKey of 2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine?
The InChIKey is BPZOHKILUCGOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClIN3S/c1-18-15-12(17)13(9-5-3-2-4-6-9)19-14(20-15)11-7-10(16)8-21-11/h2-8H,1H3,(H,18,19,20).
What are the key properties of 2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine?
2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine has a molecular weight of 427.70 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine is sourced from PubChem (CID 79422021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).