2,4-diamino-6-[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile

C17H17N7O — CID 169397903

IUPAC2,4-diamino-6-[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile
SMILESCCOc1ccc(-c2nc(N)nc(N)c2C#N)cc1Cn1cccn1
InChIInChI=1S/C17H17N7O/c1-2-25-14-5-4-11(8-12(14)10-24-7-3-6-21-24)15-13(9-18)16(19)23-17(20)22-15/h3-8H,2,10H2,1H3,(H4,19,20,22,23)
InChIKeyUPFHLMMLPYNMOS-UHFFFAOYSA-N
MW335.37 g/mol
LogP1.82
Rot. Bonds5

About 2,4-diamino-6-[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 169397903) has the molecular formula C17H17N7O and a molecular weight of 335.37 g/mol. Its IUPAC name is 2,4-diamino-6-[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile
PubChem CID169397903
Molecular FormulaC17H17N7O
Molecular Weight335.37 g/mol
Exact Mass335.15
IUPAC Name2,4-diamino-6-[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile
SMILESCCOc1ccc(-c2nc(N)nc(N)c2C#N)cc1Cn1cccn1
InChIInChI=1S/C17H17N7O/c1-2-25-14-5-4-11(8-12(14)10-24-7-3-6-21-24)15-13(9-18)16(19)23-17(20)22-15/h3-8H,2,10H2,1H3,(H4,19,20,22,23)
InChIKeyUPFHLMMLPYNMOS-UHFFFAOYSA-N
XLogP1.82
TPSA128.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2,4-diamino-6-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396407
[5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate
CID 169397574
2,4-diamino-6-(3-ethoxy-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396033
4-[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586475
2,4-diamino-6-(4-cyclopentyloxy-3-ethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396983
2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397756
2,4-diamino-6-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397798
2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397752
2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397049
2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile
CID 169396506
2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 169397039
2,4-diamino-6-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397019

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile (CID 169397903) is 2,4-diamino-6-[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile is CCOc1ccc(-c2nc(N)nc(N)c2C#N)cc1Cn1cccn1.
What is the InChIKey of 2,4-diamino-6-[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is UPFHLMMLPYNMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O/c1-2-25-14-5-4-11(8-12(14)10-24-7-3-6-21-24)15-13(9-18)16(19)23-17(20)22-15/h3-8H,2,10H2,1H3,(H4,19,20,22,23).
What are the key properties of 2,4-diamino-6-[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 335.37 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169397903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).