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

C20H17N5O3 — CID 169397653

IUPAC2,4-diamino-6-(3-methoxy-4-phenacyloxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(N)nc(N)c2C#N)ccc1OCC(=O)c1ccccc1
InChIInChI=1S/C20H17N5O3/c1-27-17-9-13(18-14(10-21)19(22)25-20(23)24-18)7-8-16(17)28-11-15(26)12-5-3-2-4-6-12/h2-9H,11H2,1H3,(H4,22,23,24,25)
InChIKeyKMYCHNSBSWSGIW-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.45
Rot. Bonds6

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

2,4-diamino-6-(3-methoxy-4-phenacyloxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 169397653) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 2,4-diamino-6-(3-methoxy-4-phenacyloxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(3-methoxy-4-phenacyloxyphenyl)pyrimidine-5-carbonitrile
PubChem CID169397653
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name2,4-diamino-6-(3-methoxy-4-phenacyloxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(N)nc(N)c2C#N)ccc1OCC(=O)c1ccccc1
InChIInChI=1S/C20H17N5O3/c1-27-17-9-13(18-14(10-21)19(22)25-20(23)24-18)7-8-16(17)28-11-15(26)12-5-3-2-4-6-12/h2-9H,11H2,1H3,(H4,22,23,24,25)
InChIKeyKMYCHNSBSWSGIW-UHFFFAOYSA-N
XLogP2.45
TPSA137.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate
CID 169396062
2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2,6-dimethoxyphenoxy]acetic acid
CID 169397522
2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid
CID 169398081
2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169398576
2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 169397039
2,4-diamino-6-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397178
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 169397804
4-amino-6-(3-methoxy-4-phenylmethoxyphenyl)-2-(1-sulfanylethyl)pyrimidine-5-carbonitrile
CID 57145386
methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate
CID 169398246
2,4-diamino-6-(3-ethoxy-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396033
[5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate
CID 169397574
2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396166

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(3-methoxy-4-phenacyloxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(3-methoxy-4-phenacyloxyphenyl)pyrimidine-5-carbonitrile (CID 169397653) is 2,4-diamino-6-(3-methoxy-4-phenacyloxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(3-methoxy-4-phenacyloxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(3-methoxy-4-phenacyloxyphenyl)pyrimidine-5-carbonitrile is COc1cc(-c2nc(N)nc(N)c2C#N)ccc1OCC(=O)c1ccccc1.
What is the InChIKey of 2,4-diamino-6-(3-methoxy-4-phenacyloxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is KMYCHNSBSWSGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-27-17-9-13(18-14(10-21)19(22)25-20(23)24-18)7-8-16(17)28-11-15(26)12-5-3-2-4-6-12/h2-9H,11H2,1H3,(H4,22,23,24,25).
What are the key properties of 2,4-diamino-6-(3-methoxy-4-phenacyloxyphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(3-methoxy-4-phenacyloxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 375.39 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(3-methoxy-4-phenacyloxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169397653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).