2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile

C16H18IN5O2 — CID 169398080

IUPAC2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile
SMILESCCCCOc1c(I)cc(-c2nc(N)nc(N)c2C#N)cc1OC
InChIInChI=1S/C16H18IN5O2/c1-3-4-5-24-14-11(17)6-9(7-12(14)23-2)13-10(8-18)15(19)22-16(20)21-13/h6-7H,3-5H2,1-2H3,(H4,19,20,21,22)
InChIKeyCMKXRXNRVNSHAZ-UHFFFAOYSA-N
MW439.26 g/mol
LogP2.97
Rot. Bonds6

About 2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 169398080) has the molecular formula C16H18IN5O2 and a molecular weight of 439.26 g/mol. Its IUPAC name is 2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID169398080
Molecular FormulaC16H18IN5O2
Molecular Weight439.26 g/mol
Exact Mass439.05
IUPAC Name2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile
SMILESCCCCOc1c(I)cc(-c2nc(N)nc(N)c2C#N)cc1OC
InChIInChI=1S/C16H18IN5O2/c1-3-4-5-24-14-11(17)6-9(7-12(14)23-2)13-10(8-18)15(19)22-16(20)21-13/h6-7H,3-5H2,1-2H3,(H4,19,20,21,22)
InChIKeyCMKXRXNRVNSHAZ-UHFFFAOYSA-N
XLogP2.97
TPSA120.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid
CID 169398081
2,4-diamino-6-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile
CID 169397650
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-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396166
2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile
CID 169396506
2,4-diamino-6-(5-bromo-3-iodo-2-propoxyphenyl)pyrimidine-5-carbonitrile
CID 169398106
2,4-diamino-6-(4-hexoxyphenyl)pyrimidine-5-carbonitrile
CID 169396287
4-(3-iodo-5-methoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589263
[2-butoxy-3-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-methylphenyl]boronic acid
CID 169398937
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

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile (CID 169398080) is 2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile is CCCCOc1c(I)cc(-c2nc(N)nc(N)c2C#N)cc1OC.
What is the InChIKey of 2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is CMKXRXNRVNSHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN5O2/c1-3-4-5-24-14-11(17)6-9(7-12(14)23-2)13-10(8-18)15(19)22-16(20)21-13/h6-7H,3-5H2,1-2H3,(H4,19,20,21,22).
What are the key properties of 2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 439.26 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).