2,4-diamino-6-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile

C15H13Br2N5O2 — CID 169398071

IUPAC2,4-diamino-6-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile
SMILESC=CCOc1c(OC)cc(-c2nc(N)nc(N)c2C#N)c(Br)c1Br
InChIInChI=1S/C15H13Br2N5O2/c1-3-4-24-13-9(23-2)5-7(10(16)11(13)17)12-8(6-18)14(19)22-15(20)21-12/h3,5H,1,4H2,2H3,(H4,19,20,21,22)
InChIKeyAWIXOQQHELTOOC-UHFFFAOYSA-N
MW455.11 g/mol
LogP3.28
Rot. Bonds5

About 2,4-diamino-6-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 169398071) has the molecular formula C15H13Br2N5O2 and a molecular weight of 455.11 g/mol. Its IUPAC name is 2,4-diamino-6-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID169398071
Molecular FormulaC15H13Br2N5O2
Molecular Weight455.11 g/mol
Exact Mass452.94
IUPAC Name2,4-diamino-6-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile
SMILESC=CCOc1c(OC)cc(-c2nc(N)nc(N)c2C#N)c(Br)c1Br
InChIInChI=1S/C15H13Br2N5O2/c1-3-4-24-13-9(23-2)5-7(10(16)11(13)17)12-8(6-18)14(19)22-15(20)21-12/h3,5H,1,4H2,2H3,(H4,19,20,21,22)
InChIKeyAWIXOQQHELTOOC-UHFFFAOYSA-N
XLogP3.28
TPSA120.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.11
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,4-diamino-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile
CID 169397431
2,4-diamino-6-(2-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile
CID 169397760
2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396166
2,4-diamino-6-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile
CID 169397650
2,4-diamino-6-(4-methoxynaphthalen-1-yl)pyrimidine-5-carbonitrile
CID 169396208
2,4-diamino-6-(2-bromo-3,5-difluorophenyl)pyrimidine-5-carbonitrile
CID 169396365
2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2,6-dimethoxyphenoxy]acetic acid
CID 169397522
2,4-diamino-6-(3-fluoro-4,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398230
2,4-diamino-6-(3,5-dibromo-2-propoxyphenyl)pyrimidine-5-carbonitrile
CID 169398101
2,4-diamino-6-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397352
2,4-diamino-6-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396785
2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169398080

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile (CID 169398071) is 2,4-diamino-6-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile is C=CCOc1c(OC)cc(-c2nc(N)nc(N)c2C#N)c(Br)c1Br.
What is the InChIKey of 2,4-diamino-6-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is AWIXOQQHELTOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2N5O2/c1-3-4-24-13-9(23-2)5-7(10(16)11(13)17)12-8(6-18)14(19)22-15(20)21-12/h3,5H,1,4H2,2H3,(H4,19,20,21,22).
What are the key properties of 2,4-diamino-6-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 455.11 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).