2-(3-cyanophenyl)-4-(methylamino)-6-[5-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl]oxypyrimidine-5-carboxylic acid

C22H26N4O5 — CID 155447960

IUPAC2-(3-cyanophenyl)-4-(methylamino)-6-[5-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl]oxypyrimidine-5-carboxylic acid
SMILESCNc1nc(-c2cccc(C#N)c2)nc(OC2COC(COC(C)(C)C)C2)c1C(=O)O
InChIInChI=1S/C22H26N4O5/c1-22(2,3)30-12-15-9-16(11-29-15)31-20-17(21(27)28)19(24-4)25-18(26-20)14-7-5-6-13(8-14)10-23/h5-8,15-16H,9,11-12H2,1-4H3,(H,27,28)(H,24,25,26)
InChIKeyPYURGYOVJWAWQV-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.11
Rot. Bonds7

About 2-(3-cyanophenyl)-4-(methylamino)-6-[5-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl]oxypyrimidine-5-carboxylic acid

2-(3-cyanophenyl)-4-(methylamino)-6-[5-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl]oxypyrimidine-5-carboxylic acid (PubChem CID 155447960) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-4-(methylamino)-6-[5-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl]oxypyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyanophenyl)-4-(methylamino)-6-[5-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl]oxypyrimidine-5-carboxylic acid
PubChem CID155447960
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name2-(3-cyanophenyl)-4-(methylamino)-6-[5-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl]oxypyrimidine-5-carboxylic acid
SMILESCNc1nc(-c2cccc(C#N)c2)nc(OC2COC(COC(C)(C)C)C2)c1C(=O)O
InChIInChI=1S/C22H26N4O5/c1-22(2,3)30-12-15-9-16(11-29-15)31-20-17(21(27)28)19(24-4)25-18(26-20)14-7-5-6-13(8-14)10-23/h5-8,15-16H,9,11-12H2,1-4H3,(H,27,28)(H,24,25,26)
InChIKeyPYURGYOVJWAWQV-UHFFFAOYSA-N
XLogP3.11
TPSA126.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[(1R)-3-acetamidocyclopentyl]oxy-2-(3-cyanophenyl)-6-(methylamino)pyrimidine-5-carboxylate
CID 155447879
4-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)-6-[(3R,4R)-4-hydroxyoxolan-3-yl]oxypyrimidine-5-carboxamide
CID 155435506
4-amino-2-(3-cyanophenyl)-N-(3-hydroxy-3-methylbutan-2-yl)oxy-6-[(3S)-oxolan-3-yl]oxypyrimidine-5-carboxamide
CID 155435444
4-amino-2-(3-cyanophenyl)-6-cyclobutyloxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide;difluoromethane
CID 155747495
4-[(1S,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435625
4-amino-2-(3-cyanophenyl)-6-(2-methoxyethoxy)pyrimidine-5-carboxylic acid
CID 155435448
3-[4-(methylamino)quinazolin-2-yl]benzonitrile
CID 3233618
4-amino-2-(3-cyanophenyl)-6-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435590
4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine-5-carboxamide
CID 155435465
4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-[1-(1H-pyrazol-5-yl)ethoxy]pyrimidine-5-carboxamide
CID 155435536
4-[(1R,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-[(1-hydroxycyclobutyl)methoxy]pyrimidine-5-carboxamide
CID 155435509
4-amino-2-(3-cyanophenyl)-6-(2,3-dihydroxypropoxy)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435428

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)-4-(methylamino)-6-[5-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl]oxypyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-cyanophenyl)-4-(methylamino)-6-[5-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl]oxypyrimidine-5-carboxylic acid (CID 155447960) is 2-(3-cyanophenyl)-4-(methylamino)-6-[5-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl]oxypyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-cyanophenyl)-4-(methylamino)-6-[5-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl]oxypyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-cyanophenyl)-4-(methylamino)-6-[5-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl]oxypyrimidine-5-carboxylic acid is CNc1nc(-c2cccc(C#N)c2)nc(OC2COC(COC(C)(C)C)C2)c1C(=O)O.
What is the InChIKey of 2-(3-cyanophenyl)-4-(methylamino)-6-[5-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl]oxypyrimidine-5-carboxylic acid?
The InChIKey is PYURGYOVJWAWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-22(2,3)30-12-15-9-16(11-29-15)31-20-17(21(27)28)19(24-4)25-18(26-20)14-7-5-6-13(8-14)10-23/h5-8,15-16H,9,11-12H2,1-4H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-(3-cyanophenyl)-4-(methylamino)-6-[5-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl]oxypyrimidine-5-carboxylic acid?
2-(3-cyanophenyl)-4-(methylamino)-6-[5-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl]oxypyrimidine-5-carboxylic acid has a molecular weight of 426.47 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)-4-(methylamino)-6-[5-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl]oxypyrimidine-5-carboxylic acid is sourced from PubChem (CID 155447960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).