2,4-diamino-6-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile

C15H16BrN5O2 — CID 169397650

IUPAC2,4-diamino-6-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile
SMILESCCCOc1c(Br)cc(-c2nc(N)nc(N)c2C#N)cc1OC
InChIInChI=1S/C15H16BrN5O2/c1-3-4-23-13-10(16)5-8(6-11(13)22-2)12-9(7-17)14(18)21-15(19)20-12/h5-6H,3-4H2,1-2H3,(H4,18,19,20,21)
InChIKeyNCKUUTINJMVPQG-UHFFFAOYSA-N
MW378.23 g/mol
LogP2.74
Rot. Bonds5

About 2,4-diamino-6-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 169397650) has the molecular formula C15H16BrN5O2 and a molecular weight of 378.23 g/mol. Its IUPAC name is 2,4-diamino-6-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID169397650
Molecular FormulaC15H16BrN5O2
Molecular Weight378.23 g/mol
Exact Mass377.05
IUPAC Name2,4-diamino-6-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile
SMILESCCCOc1c(Br)cc(-c2nc(N)nc(N)c2C#N)cc1OC
InChIInChI=1S/C15H16BrN5O2/c1-3-4-23-13-10(16)5-8(6-11(13)22-2)12-9(7-17)14(18)21-15(19)20-12/h5-6H,3-4H2,1-2H3,(H4,18,19,20,21)
InChIKeyNCKUUTINJMVPQG-UHFFFAOYSA-N
XLogP2.74
TPSA120.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169398080
2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169398027
2,4-diamino-6-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169398026
2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396166
2,4-diamino-6-(2-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile
CID 169397760
2,4-diamino-6-(3,5-dibromo-2-propoxyphenyl)pyrimidine-5-carbonitrile
CID 169398101
methyl 2-[2-bromo-4-(2,6-diamino-5-cyanopyrimidin-4-yl)-6-ethoxyphenoxy]acetate
CID 169398145
2,4-diamino-6-(3-fluoro-4,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398230
2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2,6-dimethoxyphenoxy]acetic acid
CID 169397522
2,4-diamino-6-(5-bromo-3-iodo-2-propoxyphenyl)pyrimidine-5-carbonitrile
CID 169398106
2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid
CID 169398081
2,4-diamino-6-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile
CID 169398071

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile (CID 169397650) is 2,4-diamino-6-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile is CCCOc1c(Br)cc(-c2nc(N)nc(N)c2C#N)cc1OC.
What is the InChIKey of 2,4-diamino-6-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is NCKUUTINJMVPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O2/c1-3-4-23-13-10(16)5-8(6-11(13)22-2)12-9(7-17)14(18)21-15(19)20-12/h5-6H,3-4H2,1-2H3,(H4,18,19,20,21).
What are the key properties of 2,4-diamino-6-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 378.23 g/mol, XLogP of 2.74, 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-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169397650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).