2,4-diamino-6-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrimidine-5-carbonitrile

C16H18N6O — CID 169397288

IUPAC2,4-diamino-6-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(N)nc(N)c2C#N)ccc1N1CCCC1
InChIInChI=1S/C16H18N6O/c1-23-13-8-10(4-5-12(13)22-6-2-3-7-22)14-11(9-17)15(18)21-16(19)20-14/h4-5,8H,2-3,6-7H2,1H3,(H4,18,19,20,21)
InChIKeySBYUBTAXFXDVDW-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.79
Rot. Bonds3

About 2,4-diamino-6-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrimidine-5-carbonitrile (PubChem CID 169397288) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 2,4-diamino-6-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrimidine-5-carbonitrile
PubChem CID169397288
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name2,4-diamino-6-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(N)nc(N)c2C#N)ccc1N1CCCC1
InChIInChI=1S/C16H18N6O/c1-23-13-8-10(4-5-12(13)22-6-2-3-7-22)14-11(9-17)15(18)21-16(19)20-14/h4-5,8H,2-3,6-7H2,1H3,(H4,18,19,20,21)
InChIKeySBYUBTAXFXDVDW-UHFFFAOYSA-N
XLogP1.79
TPSA114.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396166
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate
CID 169396062
2-amino-4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394299
2,4-diamino-6-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)pyrimidine-5-carbonitrile
CID 169397053
2,4-diamino-6-(3-fluoro-4,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398230
2,4-diamino-6-(2-methyl-4-pyrrolidin-1-ylphenyl)pyrimidine-5-carbonitrile
CID 169396379
2,4-diamino-6-(3-ethoxy-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396033
2,4-diamino-6-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397178
2,4-diamino-6-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397388
2,4-diamino-6-(3-methoxy-4-phenacyloxyphenyl)pyrimidine-5-carbonitrile
CID 169397653
2,4-diamino-6-(4-cyclopentyloxy-3-ethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396983
2,4-diamino-6-(4-methoxynaphthalen-1-yl)pyrimidine-5-carbonitrile
CID 169396208

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrimidine-5-carbonitrile (CID 169397288) is 2,4-diamino-6-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrimidine-5-carbonitrile is COc1cc(-c2nc(N)nc(N)c2C#N)ccc1N1CCCC1.
What is the InChIKey of 2,4-diamino-6-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrimidine-5-carbonitrile?
The InChIKey is SBYUBTAXFXDVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-23-13-8-10(4-5-12(13)22-6-2-3-7-22)14-11(9-17)15(18)21-16(19)20-14/h4-5,8H,2-3,6-7H2,1H3,(H4,18,19,20,21).
What are the key properties of 2,4-diamino-6-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrimidine-5-carbonitrile has a molecular weight of 310.36 g/mol, XLogP of 1.79, 3 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-methoxy-4-pyrrolidin-1-ylphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169397288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).