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

C14H13BrIN5O — CID 169398106

IUPAC2,4-diamino-6-(5-bromo-3-iodo-2-propoxyphenyl)pyrimidine-5-carbonitrile
SMILESCCCOc1c(I)cc(Br)cc1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C14H13BrIN5O/c1-2-3-22-12-8(4-7(15)5-10(12)16)11-9(6-17)13(18)21-14(19)20-11/h4-5H,2-3H2,1H3,(H4,18,19,20,21)
InChIKeyNXGMGIDHLWFWKZ-UHFFFAOYSA-N
MW474.10 g/mol
LogP3.34
Rot. Bonds4

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

2,4-diamino-6-(5-bromo-3-iodo-2-propoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 169398106) has the molecular formula C14H13BrIN5O and a molecular weight of 474.10 g/mol. Its IUPAC name is 2,4-diamino-6-(5-bromo-3-iodo-2-propoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(5-bromo-3-iodo-2-propoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID169398106
Molecular FormulaC14H13BrIN5O
Molecular Weight474.10 g/mol
Exact Mass472.93
IUPAC Name2,4-diamino-6-(5-bromo-3-iodo-2-propoxyphenyl)pyrimidine-5-carbonitrile
SMILESCCCOc1c(I)cc(Br)cc1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C14H13BrIN5O/c1-2-3-22-12-8(4-7(15)5-10(12)16)11-9(6-17)13(18)21-14(19)20-11/h4-5H,2-3H2,1H3,(H4,18,19,20,21)
InChIKeyNXGMGIDHLWFWKZ-UHFFFAOYSA-N
XLogP3.34
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.10
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-diamino-6-(3,5-dibromo-2-propoxyphenyl)pyrimidine-5-carbonitrile
CID 169398101
2,4-diamino-6-(2-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile
CID 169397760
2,4-diamino-6-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile
CID 169397650
2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169398080
[2-butoxy-3-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-methylphenyl]boronic acid
CID 169398937
2,4-diamino-6-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396785
2,4-diamino-6-[5-bromo-2-(2-methylpropoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397375
2,4-diamino-6-(3,5-dibromophenyl)pyrimidine-5-carbonitrile
CID 169396136
2,4-diamino-6-(5-hydroxy-2-iodophenyl)pyrimidine-5-carbonitrile
CID 169397267
2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile
CID 169396212
2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397802
2,4-diamino-6-[3-fluoro-4-(propoxymethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396618

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(5-bromo-3-iodo-2-propoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(5-bromo-3-iodo-2-propoxyphenyl)pyrimidine-5-carbonitrile (CID 169398106) is 2,4-diamino-6-(5-bromo-3-iodo-2-propoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(5-bromo-3-iodo-2-propoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(5-bromo-3-iodo-2-propoxyphenyl)pyrimidine-5-carbonitrile is CCCOc1c(I)cc(Br)cc1-c1nc(N)nc(N)c1C#N.
What is the InChIKey of 2,4-diamino-6-(5-bromo-3-iodo-2-propoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is NXGMGIDHLWFWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrIN5O/c1-2-3-22-12-8(4-7(15)5-10(12)16)11-9(6-17)13(18)21-14(19)20-11/h4-5H,2-3H2,1H3,(H4,18,19,20,21).
What are the key properties of 2,4-diamino-6-(5-bromo-3-iodo-2-propoxyphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(5-bromo-3-iodo-2-propoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 474.10 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(5-bromo-3-iodo-2-propoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).